cmaqv51 release notes - amad
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CMAQv51 release notes - AMAD
https://intrawiki.epa.gov/amad/index.php/CMAQv51_release_notes[12/1/2015 11:08:43 AM]
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CMAQv51 release notes
Contents [hide]
1 Summary of Features and Enhancements in CMAQv5.11.1 Photochemistry
1.2 Photolysis Rates
1.3 Aerosol Chemistry
1.4 Aqueous and Heterogeneous Chemistry
1.5 Transport Processes
1.6 Air-Surface Exchange
1.7 Structure
1.8 Two-way Coupled WRF-CMAQ
2 RELEASE_NOTES for CMAQv5.1 - November 20152.1 Changes and New Features in CMAQ v5.1:
2.2 Known Issues:
2.3 Other Documentation:
Summary of Features and Enhancements in CMAQv5.1 [edit]
The Community Multiscale Air Quality (CMAQ) Model is updated and released as version 5.1. CMAQ v5.1 was developed by the U.S. EPA with contributions from other research partners. CMAQv5.1 builds upon the beta version made available to the modeling community in April 2015 by the U.S. EPA. Summarized below are the main enhancements to the modeling system since the previous release, CMAQ v5.0.2.
Photochemistry [edit]
There are nine (9) chemical mechanisms being released with CMAQv5.1, which are described in more detail under Chemical mechanism updates . All of the gas phase mechanisms have been updated to maintain compability with changes to the heterogeneous chemistry in other areas of CMAQ, including:
ClNO2 and first order ozone depletion parameterized from marine halogen chemistryIntegration of heterogeneous and homogeneous chemistry, including oligomerization reactions, POA aging, HONO production from NO2, and heterogeneous N2O5 reaction to produce HNO3
RACM2 was modified to include:
new secondary organic aerosol (SOA) sources from isoprene, alkanes, and polyaromatic hydrocarbons (PAHs), with the PAH assumed to be 2% of the model species XYL emissions
For other mechanisms (SAPRC07 and CB05e51), more extensive, additional updates were performed, including:
New SOA sources from isoprene, alkanes, and PAHsUpdates to photochemical cross sections and quantum yields (CB05e51)Updates to important inorganic and organic rates and products to ensure consistency with IUPAC.Correction of minor errors in rate constants where appropriateAdditional representation of NOy species, physical and chemical properties (CB05e51)
Additional detail on each of the changes can be found under RELEASE_NOTES .
Note that there are three important changes made to the files used to implement each mechanism in CMAQ:
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CMAQv51 release notes - AMAD
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1. The mechanism definition files have additional reaction rates to characterize the heterogeneous reaction rates that were previously defined within the AEROSOL_CHEMISTRY.F and other files. This allows a more transparent display of the chemistry that is occurring, allows easier modification, and more accurate solution.
2. Data representing chemical reactions are now expressed in two new FORTRAN files, RXNS_DATA_MODULE.F90 and RXNS_FUNC_MODULE.F90.
1. RXNS_DATA_MODULE.F90 contains data previously located the include files, RXDT.EXT and RXCM.EXT, and replaces them.
2. RXNS_FUNC_MODULE.F90 contains routines that map mechanism species to CGRID species and that calculates rate constants. It replaces routines in all chemistry solvers that calculated rates constants.
3. The solver files using the EBI method for each mechanism have been rederived.
Photolysis Rates [edit]
The in-line calculation of photolysis rates has undergone significant changes in four areas. (1) The description of clouds has changed. In CMAQ version 5.0.2, a vertical column had a single cloud deck with a constant cloud fraction and water droplet mixing ratio. In version 5.1, a column can have multiple cloud decks with variable cloud fractions and multiple types of water condensates. The new description is more consistent with the meteorological model used to support CMAQ simulations. (2) For scattering and extinction from aerosols, aerosol species now have refractive indices that depend on wavelength. Mostly importantly, elemental or black carbon has a new indices that are based on current scientific consenus and increases its absorptive capacity. Changes in aerosol scattering and extinction also introduce run-time options for how to calculate their optical properties. They allow a user to choose what aerosol mixing model and method to solve Mie scattering theory to use. (3) The third area that the photolysis calculation has changed deals with the diagnostic output files. Several variables have been added that describe optical properties of aerosol and clouds and their radiative effects. (4) The final area of changes deals with the FORTRAN code. The calculation’s algorithms have been segregated into files based on what physical process or parameter is represented. This change attempts to make the algorithms and their interactions easier to understand. The FORTRAN code has also changed to improve computational efficiency.
Aerosol Chemistry [edit]
CMAQ v5.1 provides two options for aerosol chemistry: AERO6 and AERO6i that differ only in their treatment of SOA. AERO5 has become deprecated and is not longer available. CMAQ v5.1 AERO6 and AERO6i are updated compared to CMAQ v5.0.2 AERO6 in terms of SOA and ISOROPIA algorithms (see detailed documentation). Other inorganic aerosol retains the treatment in CMAQ v5.0.2 (see PMother documentation from previous release)
Aqueous and Heterogeneous Chemistry [edit]
Cloud/Fog chemistry: An optional aqueous phase chemistry treatment (AQCHEM-KMT) is now available using the Rodas3 Rosenbrock solver to solve cloud chemistry, kinetic mass transfer, ionic dissociation, and wet deposition. Kinetic PreProcessor (KPP) version 2.2.3 was used to generate the solver code. There are two aqueous chemical mechanisms considered: (1) standard AQCHEM chemistry with 5 sulfur oxidation reactions and two SOA forming reactions from glyoxal and methylglyoxal and (2) standard AQCHEM chemistry + SOA formation from IEPOX/MPAN species in cloud water.
Aqueous aerosol chemistry: In new mechanisms and updated mechanisms in CMAQv5.1 (cb05e51, saprc07t*, etc), IEPOX forms aerosol due to uptake and acid-catalyzed reactions on aqueous particles. For saprc07tic with aero6i chemistry, uptake of MPAN-derived products, glyoxal, and methylglyoxal occurs on particles leading to additional SOA.
Transport Processes [edit]
There have been major revisions to PX-LSM and the ACM2 PBL model in WRF version 3.7 and later (Pleim et al,
CMAQv51 release notes - AMAD
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2015). To maintain consistency with these revisions in WRF, the ACM2 scheme in CMAQ was also revised.
PX LSM: There were two changes to the PX-LSM in WRF. The original stomatal conductance function for photosynthetically active radiation (PAR) was revised such that the new function has significantly lower magnitude when surface short wave radiation values are less than 350 W m-2 which results in reduced latent heat flux and enhanced sensible heat flux, causing a delay in surface stabilization during the evening transition. This has the effect of reducing overpredictions in water vapor mixing ratios which are common during the evening transition. Similarly, overpreditions of surface emitted chemical species (e.g. NOx, CO, EC) during evening transitions are also reduced. The second change is an updated (reduced) value for the heat capacity of vegetation, which has the effect of reducing overpredictions of minimum 2-m temperature occurring around dawn and underpredictions during the post-dawn morning hours.
ACM2: Two major revisions have been made to ACM2. For the WRF application, the ACM2 now estimates and applies different eddy diffusivities for momentum (Km) and heat (Kh) which means that Prandtl number is no longer assumed to be unity (Pr = Km/Kh ≠ 1). The other major modification to ACM2 is that new stability functions have been developed for both heat and momentum for stable conditions. This change is intended to allow more mixing in the stable regimes particularly moderately stable conditions such as occur in the early evening. CMAQv5.1 has also been modified to include the same stability functions that are used in WRFv3.7. Therefore, for best consistency WRFv3.7 and CMAQv5.1 should be used together.
Monin-Obukhov length consistency fix: We recently found that values of the Monin-Obukhov length (MOL) used in the ACM2 model in CMAQ differed from the MOL values used in the ACM2 model in WRF. The reason was that the output from WRF was for a preliminary estimate of MOL that was computed in the surface layer module in WRF (module_sf_pxsfclay.F). The MOL was later re-computed in ACM2 but not loaded into the output array. This inconsistency has been fixed in CMAQv5.1 by re-computing MOL in CMAQ exactly as it is computed in ACM2 in WRF. Note that this is an interim fix because in the next release of WRFv3.8 the final version of MOL re-computed in ACM2 will be in the output. Also, the estimate of MOL in the surface layer model will be improved such that there will be very little difference between the initial MOL estimate and the final re-calculation.
Gravitational Settling of Coarse Aerosols: We have added the effects of gravitational settling of coarse aerosols from upper to lower layers to include this important process and more realistically simulate aerosol mass distribution.
References
Pleim, J., A. A. R. Gilliam, W. Appel, and L. Ran, 2015: Recent Advances in Modeling of the Atmospheric Boundary Layer and Land Surface in the Coupled WRF-CMAQ Model, 34th International Technical Meeting on Air Pollution Modelling and its Application, 4-8 May, 2015, Montpellier, France.
Air-Surface Exchange [edit]
Dry deposition and vertical diffusion in CMAQ were restructured to reduce the complexity and redundancy of the code and simplify maintaining and updating the processes contained in this code. In addition, updates have been made in four areas of the model that affect air-surface exchange.
Sea Spray: Modifications have been made to the emissions and aerosol size distribution of sea salt.
Biogenic Emissions: The biogenic emissions module was updated to include the addition of a two-layer canopy model, updated light response function, new leaf temperature algorithm, and updates to the Biogenic Emissions Landcover Dataset (BELD) and vegetation species emission factors.
Windblown Dust Emissions: We have added a land use module to expand options beyond BELD3, e.g. for hemispheric applications, and we have modified some of the parameterizations to be consistent with the literature. Testing for the CONUS shows sporadic cases where the windblown dust generates excessive PM concentrations. We are working on new parameterizations based on more recent research to address this issue and more accurately simulate the effects of windblown dust.
Dry deposition module: Previous versions of CMAQ contained a very limited treatment for organic Nitrogen compounds. In combination with changes to the chemical mechanisms, additional surrogate species have been
CMAQv51 release notes - AMAD
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added to account for dry deposition of organic N species. The deposition velocity of ozone over oceans has been adjusted to account for the enhanced chemical sink due to reactions with iodide in the seawater. The cuticular resistance used in determining the ozone deposition velocity for vegetated surafces has been modified.
VOC Emission Updates: Updates to the CB05, RACM2, and SAPRC07 chemical mechanisms require the addition of the following emission species:
Carbon Bond 5 (CB05) Mechanism: SOAALK, NAPH, XYLMNSAPRC07 Mechanism: SOAALK, ARO2MN, NAPHRACM2 Mechanism: SOAALK, NAPH
These new species can either be derived directly with an emission processing system such as SMOKE or estimated using factors if using older emission files.
Structure [edit]
PARIO and STENEX libraries no longer require separate compilation as they are now part of the CCTM code.
Two-way Coupled WRF-CMAQ [edit]
In CMAQ v5.1, the two-way coupled option in available with WRF 3.7. In addition, changes were made to the calculation of water insoluble aerosols.
RELEASE_NOTES for CMAQv5.1 - November 2015 [edit]
Changes and New Features in CMAQ v5.1: [edit]
1. Aerosol Module AERO6/6i
SOA Updates: AERO6 and AERO6iISORROPIA updateAerosol updates -- binary nucleation and PM2.5 emissions size distributionGravitational settling of coarse aerosols from upper layersTreatment retained from previous versions:
PMotherEmitted PM species
2. Chemistry
Chemical mechanism updatesIntegration of gas and heterogeneous chemistryCMAQv5.1 ClNO2 chemistryCMAQv5.1 Halogen chemistryCMAQv5.1 Aqueous ChemistryUpdates to In-line Photolysis Rates
3. Air-Surface Exchange
Sea Spray Aerosol UpdatesBiogenic Emissions (BEIS) UpdatesWindblown Dust Emissions UpdatesDry Deposition Module UpdatesVOC Emission Updates
4. WRF-CMAQ Two-way Model5. Structural Updates
Known Issues: [edit]
Other Documentation: [edit]
CMAQv51 release notes - AMAD
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1. Building and running CMAQv5.12. Building and running WRF-CMAQ Two Way Model
CMAQv5.1 SOA Update - AMAD
https://intrawiki.epa.gov/amad/index.php/CMAQv5.1_SOA_Update[12/1/2015 11:09:23 AM]
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Figure 1: Schematic of CMAQv5.1 SOA in AERO6. Pathways in red are new to CMAQv5.1.
CMAQv5.1 SOA Update
Contents [hide]
1 Secondary Organic Aerosol (SOA) Updates for AERO61.1 Brief Description
1.2 Organic aerosol species in v5.1 aero6
1.3 Significance and Impact
1.4 Affected files:
1.5 Additional Information
1.6 References:
Secondary Organic Aerosol (SOA) Updates for AERO6 [edit]
Author/P.O.C.:, Havala Pye , NERL, U.S. EPA
Brief Description [edit]
Two SOA mechanisms are available. The one used in aero6 is documented here. The SOA in aero6i (only compatible with saprc07tic) is documented in SAPRC07tic_AE6i.
SOA formation from long chain alkanes (C6-C20), naphthalene, ISOPRENE+NO3 reactions, and IEPOX are added to cb05e51- and saprc07-based mechanisms. Older mechanisms revert to the CMAQv5.0.2 SOA treatment.
In addition, for all mechanisms, the semivolatile SOA partitioning routines (newt and associated) are replaced with a new bisection method and the original system of equations is replaced with one equation for one unknown (see derivation below).
Organic aerosol species in v5.1 aero6 [edit]
Table 1: POA species introduced in CMAQ v5.0.2
POA species
description molec wt (g/mol)
reference
POCI primary organic carbon in aitken mode 220 Simon and Bhave 2012
POCJ primary organic carbon in accumulation mode 220 Simon and Bhave 2012
ANCOMI non-carbon organic matter (H, O, etc.) attached to POC in aitken mode 220 Simon and Bhave 2012
ANCOMJ non-carbon organic matter (H, O, etc.) attached to POC in accumulation mode
220 Simon and Bhave 2012
Table 2: SOA Species
SOA species in blue are semivolatile.SOA species in green are low volatility and treated as effectively nonvolatile.SOA species in yellow form due to reactive uptake and are treated as nonvolatile.SOA formed from particle-phase processing is in purple.
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CMAQv5.1 SOA Update - AMAD
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SOA species
version introduced precursor oxidants semivolatile
alpha (mass-based)
C* (ug/m3)
enthlapy (kJ/mol)
number of C
molec wt
(g/mol) OM/OC
Model ref
Experimental ref
AALK1 v5.1 long-chain
alkanes OH SV_ALK1 0.0334 0.1472 53.0 12 168 1.17
Pye and
Pouliot 2012
Presto et al. 2010
AALK2 v5.1 long-chain
alkanes OH SV_ALK2 0.2164 51.8774 53.0 12 168 1.17
Pye and
Pouliot 2012
Presto et al. 2010
AXYL1 v4.7 XYL/ARO2 excluding
naphthalene OH,NO SV_XYL1 0.0310 1.3140 32.0 8 192 2.0
Carlton et al. 2010
Ng et al. 2007
AXYL2 v4.7 XYL/ARO2 excluding
naphthalene OH,NO SV_XYL2 0.0900 34.4830 32.0 8 192 2.0
Carlton et al. 2010
Ng et al. 2007
AXYL3 v4.7 XYL/ARO2 excluding
naphthalene OH,HO2
NA-nonvolatile
0.36 NA NA NA 192 2.0 Carlton et al. 2010
Ng et al. 2007
ATOL1 v4.7 TOL/ARO1 OH,NO SV_TOL1 0.0310 2.3260 18.0 7 168 2.0 Carlton et al. 2010
Ng et al. 2007
ATOL2 v4.7 TOL/ARO1 OH,NO SV_TOL2 0.0900 21.2770 18.0 7 168 2.0 Carlton et al. 2010
Ng et al. 2007
ATOL3 v4.7 TOL/ARO1 OH,HO2 NA-
nonvolatile 0.30 NA NA NA 168 2.0
Carlton et al. 2010
Ng et al. 2007
ABNZ1 v4.7 benzene OH,NO SV_BNZ1 0.0720 0.3020 18 6 144 2.0 Carlton et al. 2010
Ng et al. 2007
ABNZ2 v4.7 benzene OH,NO SV_BNZ2 0.8880 111.1100 18 6 144 2.0 Carlton et al. 2010
Ng et al. 2007
ABNZ3 v4.7 benzene OH,HO2 NA-
nonvolatile 0.37 NA NA NA 144 2.0
Carlton et al. 2010
Ng et al. 2007
APAH1 v5.1 naphthalene OH,NO SV_PAH1 0.2100 1.6598 18 10 243 2.03 Pye et
al. 2012
Chan et al. 2009
APAH2 v5.1 naphthalene OH,NO SV_PAH2 1.0700 264.6675 18 10 243 2.03 Pye et
al. 2012
Chan et al. 2009
APAH3 v5.1 naphthalene OH,HO2 NA-
nonvolatile 0.73 NA NA NA 243 2.03
Pye 2012
Chan 2009
AISO1 v4.7 isoprene OH,NO3 SV_ISO1 0.2320 116.010 40 5 96 1.6 Carlton et al. 2010
Kroll et al. 2006
AISO2 v4.7 isoprene OH,NO3 SV_ISO2 0.0288 0.6170 40 5 96 1.6 Carlton et al. 2010
Kroll et al. 2006
AISO3 v5.1 IEPOX NA-acid
catalyzed uptake
NA-nonvolatile
NA NA NA NA 168.2 2.7 Pye et
al. 2013
Eddingsaas et al. 2010
ATRP1 v4.7 monoterpenes OH,O3P,O3,NO3 SV_TRP1 0.1393 14.7920 40 10 168 1.4 Carlton et al. 2010
Griffin et al. 1999
ATRP2 v4.7 monoterpenes OH,O3P,O3,NO3 SV_TRP2 0.4542 133.7297 40 10 168 1.4 Carlton et al. 2010
Griffin et al. 1999
ASQT v4.7 sesquiterpenes OH,O3,NO3 SV_SQT2 1.5370 24.9840 40 15 378 2.1 Carlton et al. 2010
Griffin et al. 1999
anthropogenic NA- Carlton
Kalberer et
CMAQv5.1 SOA Update - AMAD
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AOLGA v4.7 SOA
timenonvolatile
NA NA NA NA 176.4 2.1 et al. 2010
al. 2004
AOLGB v4.7 biogenic SOA time NA-
nonvolatile NA NA NA NA 252 2.1
Carlton et al. 2010
Kalberer et al. 2004
AORGC v4.7
SOA from cloud
processing of glyoxal,
methylglyoxal
OH NA-
nonvolatile NA NA NA NA 177 2.0
Carlton et al. 2008
The reference temperature for table properties (C* and enthalpy) is 298 K.
If more than one gas-phase precursor is named, the first name corresponds to CB05 and the second to SAPRC07.
All gas-phase semivolatiles use a dry deposition surrogate of ORA (acetic acid, H-law=4.1e3 M/atm) and a wet deposition surrogate of ADIPIC ACID (H-law=2.0e8 M/atm).
Number of carbons is used to conserve carbon upon oligomerization to nonvolatile form.
Significance and Impact [edit]
Updates affect SOA from anthropogenic and biogenic sources. According to CMAQ, Alkane SOA is predicted to be responsible for ~30% of SOA from anthropogenic VOCs with the largest absolute concentrations in summer in urban (source) areas. Naphthalene (PAH) oxidation is predicted to produce modest amounts of SOA (Pye and Pouliot 2012). Note that PAH SOA in CMAQ v5.1 only considers naphthalene as the parent hydrocarbon which is about half of the PAHs considered as SOA precursors in Pye and Pouliot (2012).
For cb05e51 and SAPRC07 mechanisms with IEPOX formation in the gas-phase, heterogeneous uptake of IEPOX on acidic aerosol results in SOA (Pye et al. 2013). This IEPOX SOA replaces the old AISO3J treatment based on Carlton et al. 2010. The AISO3J species name is retained for IEPOX SOA in cb05e51. Additional speciation of SOA into 2-methyltetrols, 2-methylglyceric acid, organosulfates, and oligomers/dimers is available in SAPRC07tic with aero6i.
Affected files: [edit]
Modified modules:
MECHS (cb05e51, racm, saprc07tb, saprc07tc, saprc07tic)aero/aero6
Table 3: Species updated or added in CMAQv5.1
Aerosol Species
Change since v5.0.2
Applicable Mechanism Description
AH3OP added all Hydronium ion (predicted by ISORROPIA), used for IEPOX uptake
APAH1,2 added cb05e51, saprc07tb, saprc07tc, saprc07tic, racm
naphthalene aerosol from RO2+NO reactions
APAH3 added cb05e51, saprc07tb, saprc07tc, saprc07tic, racm
naphthalene aerosol from RO2+HO2 reactions
AISO1,2 updated cb05e51, saprc07tb, saprc07tc*, racm aerosol from isoprene reactions NO3 added with yields following the OH pathway
AISO3 updated cb05e51, saprc07tb, saprc07tc*, racm aerosol from reactive uptake of IEPOX on aqueous aerosol particles
AALK1,2 added cb05e51, saprc07tb, saprc07tc, saprc07tic, racm
alkane aerosol
AALK removed all deprecated alkane aerosol
*saprc07tic does not include SOA from isoprene+NO3 in AISO1,2 (it is included in AISOPNNJ). saprc07tic does not include IEPOX SOA in AISO3 (it is included in AITETJ, AIEOSJ, AIDIMJ, etc). AISO3 is approximately zero in saprc07tic.
Additional Information [edit]
Calculation of OC and OM (for species definition file and combine). Be sure to check the spacing and place on one line before using.
AOCIJ ,ugC/m3 ,(AXYL1J[1]+AXYL2J[1]+AXYL3J[1])/2.0+(ATOL1J[1]+ATOL2J[1]+ATOL3J[1])/2.0+(ABNZ1J[1]+ABNZ2J[1]+ABNZ3J[1])/2.0 +(AISO1J[1]+AISO2J[1])/1.6+AISO3J[1]/2.7+(ATRP1J[1]+ATRP2J[1])/1.4+ASQTJ[1]/2.1+0.64*(AALK1J[1]+AALK2J[1])+AORGCJ[1]/2.0+(AOLGBJ[1]+AOLGAJ[1])/2.1+APOCI[1]+APOCJ[1]+APAH1J[1]/2.03+APAH2J[1]/2.03+APAH3J[1]/2.03+
AOMIJ ,ug/m3 ,AXYL1J[1]+AXYL2J[1]+AXYL3J[1]+ATOL1J[1]+ATOL2J[1]+ATOL3J[1]+ABNZ1J[1]+ABNZ2J[1]+ABNZ3J[1]+AISO1J[1]+AISO2J[1]+ATRP1J[1]+ATRP2J[1]+ASQTJ[1]+(AALK1J[1]+AALK2J[1])+AORGCJ[1]+APOCI[1]+APOCJ[1]+APNCOMI[1]+APNCOMJ[1]+APAH1J[1]+APAH2J[1]+APAH3J[1]+
CMAQv5.1 SOA Update - AMAD
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New partitioning equation algorithms
We would like to solve for the partitioning of each semivolatile species, i, between the gas (G) and aerosol (A) phase.
Equations:(1) Total moles in aerosol phase N = nonvolatile + sum_i ( Ai/mi ) where nonvolatile is the moles of nonvolatile aerosol (umol/m3) N is the total number of moles in the aerosol (umol/m3) Ai is the mass concentration of species i in the aerosol (ug/m3) mi is the molecular weight of species i (sum_i indicates sum over species i)
(2) Equilibrium equation for species i Cstari = Gi mi N / Ai where Cstari is the saturation concentration of species i at the relevant temperature (ug/m3) Gi is the mass concentration of species i in the gas phase (ug/m3) (3) Species mole balance Toti = Gi + Ai where Toti is the total mass concentration of species i in the system (ug/m3)
Solve for N:Rearrange equation (3) for Gi and plug into (2). Solve for Ai:(4) Ai = Toti mi N / ( Cstari + mi N ) Plug (4) into equation (1) to obtain one equation for one unknown and solve for N:(5) f(N) = 0 = nonvolatile/N + sum_i ( Toti / ( Cstari + mi N ) ) - 1
With the value of N, Ai (from 4) and Gi (from 3) can be computed.
References: [edit]
Carlton, A. G.; Bhave, P. V.; Napelenok, S. L.; Edney, E. D.; Sarwar, G.; Pinder, R. W.; Pouliot, G. A.; Houyoux, M., Model representation of secondary organic aerosol in CMAQv4.7. Environmental Science & Technology 2010, 44 (22), 8553-8560. article
Carlton, A. G.; Turpin, B. J.; Altieri, K. E.; Seitzinger, S. P.; Mathur, R.; Roselle, S. J.; Weber, R. J., CMAQ Model Performance Enhanced When In-Cloud Secondary Organic Aerosol is Included: Comparisons of Organic Carbon Predictions with Measurements. Environmental Science & Technology 2008, 42 (23), 8798-8802. article
Chan, A. W. H.; Kautzman, K. E.; Chhabra, P. S.; Surratt, J. D.; Chan, M. N.; Crounse, J. D.; Kurten, A.; Wennberg, P. O.; Flagan, R. C.; Seinfeld, J. H.Secondary organic aerosol formation from photooxidation of naphthalene and alkylnaphthalenes: Implications for oxidation of intermediate volatility organic compounds (IVOCs) Atmos. Chem. Phys. 2009, 9 (9), 3049-3060. article
Eddingsaas, N. C.; VanderVelde, D. G.; Wennberg, P. O., Kinetics and products of the acid-catalyzed ring-opening of atmospherically relevant butyl epoxy alcohols. J. Phys. Chem. A. 2010, 114 (31), 8106-8113. article
Griffin, R. J.; Cocker, D. R.; Flagan, R. C.; Seinfeld, J. H., Organic aerosol formation from the oxidation of biogenic hydrocarbons. J. Geophys. Res. 1999, 104 (D3), 3555-3567. article
Kalberer, M.; Paulsen, D.; Sax, M.; Steinbacher, M.; Dommen, J.; Prevot, A. S. H.; Fisseha, R.; Weingartner, E.; Frankevich, V.; Zenobi, R.; Baltensperger, U., Identification of polymers as major components of atmospheric organic aerosols. Science 2004, 303 (5664), 1659-1662. article
Kroll, J. H.; Ng, N. L.; Murphy, S. M.; Flagan, R. C.; Seinfeld, J. H., Secondary organic aerosol formation from isoprene photooxidation. Environ. Sci. Technol. 2006, 40 (6), 1869-1877. article
Ng, N. L.; Kroll, J. H.; Chan, A. W. H.; Chhabra, P. S.; Flagan, R. C.; Seinfeld, J. H., Secondary organic aerosol formation from m-xylene, toluene, and benzene. Atmos. Chem. Phys. 2007, 7 (14), 3909-3922. article
Presto, A. A.; Miracolo, M. A.; Donahue, N. M.; Robinson, A. L.Secondary organic aerosol formation from high-NOx photo-oxidation of low volatility precursors: n-alkanes Environ. Sci. Technol. 2010, 44, 2029– 2034. article
Pye, H. O. T., R. W. Pinder, I. Piletic, Y. Xie, S. L. Capps, Y.-H. Lin, J. D. Surratt, Z. Zhang, A. Gold, D. J. Luecken, W. T. Hutzell, M. Jaoui, J. H. Offenberg, T. E. Kleindienst, M. Lewandowski, and E. O. Edney, Epoxide pathways improve model predictions of isoprene markers and reveal key role of acidity in aerosol formation, Environ. Sci. Technol., 2013, 47 (19), 11056-11064. article
Pye, H. O. T. and G. A. Pouliot, Modeling the role of alkanes, polycyclic aromatic hydrocarbons, and their oligomers in secondary organic aerosol formation, Environ. Sci. Technol., 2012, 46 (11), 6041-6047. article
Simon, H. and P. V. Bhave, Simulating the degree of oxidation in atmospheric organic particles, Environ. Sci. Technol., 2012, 46, 331-339, 2012. article
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CMAQ v5.1 SAPRC07tic AE6i - AMAD
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CMAQ v5.1 SAPRC07tic AE6i
Contents [hide]
1 Contact
2 Brief Description
3 Updated Reactions in v5.1 since v5.0.23.1 Isoprene System
3.2 SAPRC07t
3.3 Monoterpenes
3.4 Complete mechanism
4 Organic aerosol in AERO6i4.1 Schematic of SOA in aero6i
4.2 Organic aerosol species in v5.1 aero6i
5 Summary of changes5.1 New Species
5.2 Removed Species
5.3 New files
6 Significance and Impact
7 Other information
8 References
Contact [edit]
Author/P.O.C.:, Havala Pye , NERL, U.S. EPA
Brief Description [edit]
The SAPRC07ttic AE6i gas-phase mechanism was first introduced in v5.0.2 and is based on the work of Xie et al. 2013 to better describe isoprene and its later generation oxidation products. In CMAQ v5.1, the mechanism of Xie et al. is updated to include greater detail for isoprene oxidation under RO2+NO dominant conditions (see Lin et al. 2013) as well as other updates common to SAPRC07t-based mechanisms and AERO6-based mechanisms. SAPRC07tic is designed to work only with the new AERO6i aerosol module which includes speciated predictions of aerosol from isoprene epoxydiols (IEPOX) and MPAN products (HMML and MAE) following Pye et al. 2013, SOA from explicit BVOC organic nitrates, and SOA from glyoxal/methylglyoxal uptake onto particles (previously only considered in clouds). Updates were also made to deposition surrogates. Changes are documented in Pye et al. (2015).
Updated Reactions in v5.1 since v5.0.2 [edit]
Isoprene System [edit]
Updated high-NOx (RO 2+NO) isoprene chemistry to explicitly track MACR peroxy radical from abstraction channel leading to MPAN and form MAE+HMML (Lin et al. 2013).Updated isoprene nitrate reaction rates with OH, NO, O 3 (Lee et al. 2014).Added isomerization of MACR+OH peroxy radical (addition channel) (Crounse et al. 2012).Minor update to MACR+OH peroxy radical product yields following Crounse et al. (2012) and references therein
MACROO (product from addition channel): ~43-48% of MACR oxidation is addition to external olefinic carbon, ~0-9% is addition to internal olefinic carbonIMACO3 (product from abstraction channel leading to MPAN): ~45-50% of MACR oxidation
Tracking of isoprene dinitrates from NO 3 reaction for SOA purposes (ISOPNN)
SAPRC07t [edit]
Added simplified ozone loss due to halogen chemistry over sea-water (Reaction <HAL_Ozone>)
implemented the nonaromatic changes found in the supplementary material for the paper by Carter and Gookyoung (2013).
modified reaction BR22, BR32, BR43, and IS70, the MECO3, RCO3, BZCO3, and MACO3 reactions with HO2 based on IUPAC (2009) recommendations for HO 2 + acyl radical reactions (last accessed Jan. 2015).corrected reaction <BE10>, ACETYLENE + OH, by setting the temperature power for k0 to zero and setting temperature for kinf to -2corrected reaction <BE04>, ETHENE + OH, by setting the temperature power to zerorevised GLY reactions with OH and NO 3 based IUPAC (2008) recomendation that introduces a new peroxy radical species HCOCO3 (last accessed Jan. 2015). <BP32><BP33>
revised N 2O5 + H2O heterogeneous reaction to yield HNO 3 and CLNO 2 (see: CMAQv5.1_ClNO2_chemistry )
changed the OH + NO 2 reaction based on the recommendation of IUPAC (last accessed Jan. 2015).
removed species NO2EX, excited NO2, and its reactions (already inactive)Increased acrolein formation from 1,3-butadiene+OH <BT05> from 0.48 to 0.58 per Gookyoung Heo recommendation
Monoterpenes [edit]
Removed SOA formation counter (TRPRXN) from APIN + NO3 and TERP + NO3 reactionAdded explicit monoterpene nitrate (MTNO3) as SOA precursorUpdated TERP + NO3 reaction products prioritizing nitrate functionality and conservation of nitrogenAPIN no longer forms SOA from NO3 reaction
Complete mechanism [edit]
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CMAQ v5.1 SAPRC07tic AE6i - AMAD
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Figure 1: Schematic of CMAQv5.1 SOA in AERO6i. Pathways in red are new to CMAQv5.1 and present in both AERO6 and AERO6i. Pathways in purple are only available in AERO6i. Species in grey boxes are nonvolatile.
Mechanism file
Organic aerosol in AERO6i [edit]
Added PAH (naphthalene) SOA (Pye and Pouliot 2012)Updated alkane SOA (Pye and Pouliot 2012)Added SOA from uptake of IEPOX and IMAE/HMML on acidic particles (Pye et al. 2013)Replaced Odum 2-product APIN+NO3 and TERP+NO3 SOA with explicit monoterpene nitrate SOA (MTNO3) (Pye et al. 2015)Added isoprene nitrate SOA (from ISOPRENE+NO3 reaction, Pye et al. 2015)Added SOA from glyoxal/methylglyoxal heterogeneous uptake onto particles (Pye et al. 2015, following Liggio et al. 2005 and Fu et al. 2008 with an uptake coefficient of 0.0029)New SOA partitioning routines (see CMAQv5.1_SOA_Update )
Schematic of SOA in aero6i [edit]
Organic aerosol species in v5.1 aero6i [edit]
Table 1: POA species introduced in CMAQ v5.0
POA species
description molec wt (g/mol)
reference
POCI primary organic carbon in aitken mode 220 Simon and Bhave 2012
POCJ primary organic carbon in accumulation mode 220 Simon and Bhave 2012
ANCOMI non-carbon organic matter (H, O, etc.) attached to POC in aitken mode 220 Simon and Bhave 2012
ANCOMJ non-carbon organic matter (H, O, etc.) attached to POC in accumulation mode 220 Simon and Bhave 2012
Table 2: SOA species in AERO6i. Species in bold are only in aero6i or differ from the species with the same name in aero6
SOA species in blue are semivolatile.SOA species in green are low volatility and treated as effectively nonvolatile.SOA species in yellow form due to reactive uptake and are treated as nonvolatile.SOA formed from particle-phase processing is in purple.
SOA species
version introduced precursor oxidants semivolatile
alpha (mass-based)
C* (ug/m3)
enthlapy (kJ/mol)
number of C
molec wt
(g/mol) OM/OC
Model ref
Experimental ref
AALK1 v5.1 long-chain alkanes OH SV_ALK1 0.0334 0.1472 53.0 12 168 1.17
Pye and
Pouliot 2012
Presto et al. 2010
AALK2 v5.1 long-chain alkanes OH SV_ALK2 0.2164 51.8774 53.0 12 168 1.17
Pye and
Pouliot 2012
Presto et al. 2010
AXYL1 v4.7 XYL/ARO2 excluding
naphthalene OH,NO SV_XYL1 0.0310 1.3140 32.0 8 192 2.0
Carlton et al 2010
Ng et al. 2007
CMAQ v5.1 SAPRC07tic AE6i - AMAD
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AXYL2 v4.7 XYL/ARO2 excluding
naphthalene OH,NO SV_XYL2 0.0900 34.4830 32.0 8 192 2.0
Carlton et al. 2010
Ng et al. 2007
AXYL3 v4.7 XYL/ARO2 excluding
naphthalene OH,HO2
NA-nonvolatile
0.36 NA NA NA 192 2.0 Carlton et al. 2010
Ng et al. 2007
ATOL1 v4.7 TOL/ARO1 OH,NO SV_TOL1 0.0310 2.3260 18.0 7 168 2.0 Carlton et al. 2010
Ng et al. 2007
ATOL2 v4.7 TOL/ARO1 OH,NO SV_TOL2 0.0900 21.2770 18.0 7 168 2.0 Carlton et al. 2010
Ng et al. 2007
ATOL3 v4.7 TOL/ARO1 OH,HO2 NA-
nonvolatile 0.30 NA NA NA 168 2.0
Carlton et al. 2010
Ng et al. 2007
ABNZ1 v4.7 benzene OH,NO SV_BNZ1 0.0720 0.3020 18 6 144 2.0 Carlton et al. 2010
Ng et al. 2007
ABNZ2 v4.7 benzene OH,NO SV_BNZ2 0.8880 111.1100 18 6 144 2.0 Carlton et al. 2010
Ng et al. 2007
ABNZ3 v4.7 benzene OH,HO2 NA-
nonvolatile 0.37 NA NA NA 144 2.0
Carlton et al. 2010
Ng et al. 2007
APAH1 v5.1 naphthalene OH,NO SV_PAH1 0.2100 1.6598 18 10 243 2.03
Pye and
Pouliot 2012
Chan et al. 2009
APAH2 v5.1 naphthalene OH,NO SV_PAH2 1.0700 264.6675 18 10 243 2.03
Pye and
Pouliot 2012
Chan et al. 2009
APAH3 v5.1 naphthalene OH,HO2 NA-
nonvolatile 0.73 NA NA NA 243 2.03
Pye and
Pouliot 2012
Chan et al. 2009
AISO1 v4.7 isoprene OH,NO3 SV_ISO1 0.2320 116.010 40 5 96 1.6 Carlton et al. 2010
Kroll et al. 2006
AISO2 v4.7 isoprene OH,NO3 SV_ISO2 0.0288 0.6170 40 5 96 1.6 Carlton et al. 2010
Kroll et al. 2006
AISO3 deprecated NA NA NA NA NA NA NA NA NA NA NA
ATRP1 v4.7 APIN+TERP
monoterpenes OH,O3P,O3 SV_TRP1 0.1393 14.7920 40 10 168 1.4
Carlton et al. 2010
Griffin et al. 1999
ATRP2 v4.7 APIN+TERP
monoterpenes OH,O3P,O3 SV_TRP2 0.4542 133.7297 40 10 168 1.4
Carlton et al. 2010
Griffin et al. 1999
ASQT v4.7 sesquiterpenes OH,O3,NO3 SV_SQT2 1.5370 24.9840 40 15 378 2.1 Carlton et al. 2010
Griffin et al. 1999
AOLGA v4.7 anthropogenic SOA time NA-
nonvolatile NA NA NA NA 176.4 2.1
Carlton et al. 2010
Kalberer et al. 2004
AOLGB v4.7 biogenic SOA time NA-
nonvolatile NA NA NA NA 252 2.1
Carlton et al. 2010
Kalberer et al. 2004
AORGC v4.7
SOA from cloud processing of
glyoxal, methylglyoxal
OH NA-
nonvolatile NA NA NA NA 177 2.0
Carlton et al. 2008
AGLY v5.1 SOA from aerosol uptake of glyoxal,
methylglyoxal NA
NA-nonvolatile
NA NA NA NA 66.40 2.13 Pye et
al. 2015
Liggio et al. 2005
AMTNO3 v5.1 TERP organic
nitrates OH/NO,NO3 MTNO3 NA 12.0 40 NA 231 1.9
Pye et al.
2015
Fry et al. 2009
CMAQ v5.1 SAPRC07tic AE6i - AMAD
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AISOPNN v5.1 ISOP+NO3 organic
nitrates NO3 ISOPNN NA 8.9 40 NA 226 3.8
Pye et al.
2015
Rollins et al. 2009
AMTHYD v5.1 AISOPNN+AMTNO3 NA-
hydrolysis NA-
nonvolatile NA NA NA NA 185 1.54
Pye et al.
2015
Boyd et al. 2015
AIETET v5.1 IEPOX NA-acid
catalyzed uptake
NA-nonvolatile
NA NA NA NA 136.15 2.27 Pye et
al. 2013
Eddingsaas et al. 2010
AIEOS v5.1 IEPOX NA-acid
catalyzed uptake
NA-nonvolatile
NA NA NA NA 216.20 3.6 Pye et
al. 2013
Eddingsaas et al. 2010
AIDIM v5.1 IEPOX NA-acid
catalyzed uptake
NA-nonvolatile
NA NA NA NA 248.23 2.07 Pye et
al. 2013
Eddingsaas et al. 2010
AIMGA v5.1 MAE+HMML NA-acid
catalyzed uptake
NA-nonvolatile
NA NA NA NA 120.10 2.5 Pye et
al. 2013
Eddingsaas et al. 2010
AIMOS v5.1 MAE+HMML NA-acid
catalyzed uptake
NA-nonvolatile
NA NA NA NA 200.16 4.17 Pye et
al. 2013
Eddingsaas et al. 2010
The reference temperature for table properties (C* and enthalpy) is 298 K.
If more than one gas-phase precursor is named, the first name corresponds to CB05 and the second to SAPRC07.
All SV_* gas-phase semivolatiles use a dry deposition surrogate of ORA (acetic acid, H-law=4.1e3 M/atm) and a wet deposition surrogate of ADIPIC ACID (H-law=2.0e8 M/atm).
Number of carbons is used to conserve carbon upon oligomerization to nonvolatile form.
Summary of changes [edit]
New Species [edit]
Table 3: New species in SAPRC07tic_ae6i
New Species
Phase Description
HCOCO3 gas Peroxy radical from H-abstraction of glyoxal
IMACO3 gas Peroxyacyl radicals formed from methacrolein + OH abstraction channel
IMPAA gas Methacrylicperoxy acid
IMAPAN gas Methacryloyl peroxy nitrate
IMAE gas Methacrylic acid epoxide
IHMML gas Hydroxymethyl-methyl-α-lactone
AIETET aerosol 2-methyltetrols from IEPOX uptake onto particles
AIEOS aerosol IEPOX-derived organosulfate from IEPOX uptake onto particles
ADIM aerosol IEPOX-derived oligomers from IEPOX uptake onto particles
AIMGA aerosol 2-methylglyceric acid from MAE+HMML uptake onto particles
AIMOS aerosol MAE-derived organosulfate from MAE+HMML uptake onto particles
SOAALK gas Alkane SOA precursor, C6 and longer cyclic, C8 and larger linear/branched alkanes, equivalent to ~10% of ALK4 + 70% of ALK5
NAPHTHAL gas PAH SOA precursor/naphthalene, products are the same as ARO2MN with exception of PAHRO2 reaction counter
ARO2MN gas ARO2 minus naphthalene
AH3OP aerosol Hydronium ion (predicted by ISORROPIA)
APAH1,2,3 aerosol PAH (naphthalene) aerosol
AALK1,2 aerosol alkane aerosol
AGLYJ aerosol glyoxal/methylglyoxal aerosol due to uptake on particles
AISOPNNJ aerosol SOA from isoprene dinitrates (C*=8.9 ug/m3)
AMTHYDJ aerosol SOA from hydrolysis of particle-phase organic nitrates
AMTNO3J aerosol SOA from monoterpene nitrates (C*=12 ug/m3)
ISOPNN* gas second generation isoprene dinitrate from NO3 reaction
MTNO3 gas monoterpene(TERP)-derived organic nitrates (exluding alpha-pinene)
TERPNRO2 gas TERP+NO3 peroxy radical
*PROPNN (an existing species) was modified to include isoprene nitrates from NO3 reaction that only have one nitrate (formerly PROPNNB). PROPNNB with two nitrate groups was mapped to ISOPNN.
Removed Species [edit]
NO2EX: Excited NO 2
CMAQ v5.1 SAPRC07tic AE6i - AMAD
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AALKJ: Alkane aerosol
PROPNNB: Second generation isoprene nitrate from isoprene+NO 3, combined with PROPNN or respeciated as ISOPNN (dinitrate) depending on expected nitrate functionality
New files [edit]
MECHS/saprc07tic_ae6i/*gas/ebi_saprc07tic_ae6i/*aero/aero6i/*
Significance and Impact [edit]
Increased isoprene SOA in isoprene source regions at all hours of daySignificantly increased SOA at night due to MTNO3 partitioningIncreased SOA at all hours due to glyoxal/methylglyoxal uptakeIncreased formaldehyde and acetaldehyde
Other information [edit]
Calculation of OC and OM (for species definition file and combine). Be sure to check the spacing and place on one line before using.
AOCIJ ,ugC/m3 ,(AXYL1J[1]+AXYL2J[1]+AXYL3J[1])/2.0+(ATOL1J[1]+ATOL2J[1]+ATOL3J[1])/2.0+(ABNZ1J[1]+ABNZ2J[1]+ABNZ3J[1])/2.0 +(AISO1J[1]+AISO2J[1])/1.6+AISO3J[1]/2.7+(ATRP1J[1]+ATRP2J[1])/1.4+ASQTJ[1]/2.1+0.64*(AALK1J[1]+AALK2J[1])+AORGCJ[1]/2.0+(AOLGBJ[1]+AOLGAJ[1])/2.1+APOCI[1]+APOCJ[1]+APAH1J[1]/2.03+APAH2J[1]/2.03+APAH3J[1]/2.03+AIETETJ[1]/2.27+AIEOSJ[1]/3.6+ADIMJ[1]/2.07+AIMGAJ[1]/2.5+AIMOSJ[1]/4.17+AMTNO3J[1]/1.9+AISOPNNJ[1]/3.8+AMTHYDJ[1]/1.54+AGLYJ[1]/2.13
AOMIJ ,ug/m3 ,AXYL1J[1]+AXYL2J[1]+AXYL3J[1]+ATOL1J[1]+ATOL2J[1]+ATOL3J[1]+ABNZ1J[1]+ABNZ2J[1]+ABNZ3J[1]+AISO1J[1]+AISO2J[1]+ATRP1J[1]+ATRP2J[1]+ASQTJ[1]+(AALK1J[1]+AALK2J[1])+AORGCJ[1]+APOCI[1]+APOCJ[1]+APNCOMI[1]+APNCOMJ[1]+APAH1J[1]+APAH2J[1]+APAH3J[1]+AIETETJ[1]+AIEOSJ[1]+ADIMJ[1]+AIMGAJ[1]+AIMOSJ[1]+AMTNO3J[1]+AISOPNNJ[1]+AMTHYDJ[1]+AGLYJ[1]
References [edit]
Boyd, C. M.; Sanchez, J.; Xu, L.; Eugene, A. J.; Nah, T.; Tuet, W. Y.; Guzman, M. I.; Ng, N. L., Secondary organic aerosol formation from the b-pinene+NO3 system: effect of humidity and peroxy radical fate. Atmos. Chem. Phys. 2015, 15 (13), 7497-7522. article
Carlton, A. G.; Bhave, P. V.; Napelenok, S. L.; Edney, E. D.; Sarwar, G.; Pinder, R. W.; Pouliot, G. A.; Houyoux, M., Model representation of secondary organic aerosol in CMAQv4.7. Environmental Science & Technology 2010, 44 (22), 8553-8560. article
Carlton, A. G.; Turpin, B. J.; Altieri, K. E.; Seitzinger, S. P.; Mathur, R.; Roselle, S. J.; Weber, R. J., CMAQ Model Performance Enhanced When In-Cloud Secondary Organic Aerosol is Included: Comparisons of Organic Carbon Predictions with Measurements. Environmental Science & Technology 2008, 42 (23), 8798-8802. article
Carter, W. P. L.; Heo, G., Development of revised SAPRC aromatics mechanisms. Atmos. Environ. 2013, 77 (0), 404-414. article
Chan, A. W. H.; Kautzman, K. E.; Chhabra, P. S.; Surratt, J. D.; Chan, M. N.; Crounse, J. D.; Kurten, A.; Wennberg, P. O.; Flagan, R. C.; Seinfeld, J. H.Secondary organic aerosol formation from photooxidation of naphthalene and alkylnaphthalenes: Implications for oxidation of intermediate volatility organic compounds (IVOCs) Atmos. Chem. Phys. 2009, 9 (9), 3049-3060. article
Crounse, J. D.; Knap, H. C.; Ornso, K. B.; Jorgensen, S.; Paulot, F.; Kjaergaard, H. G.; Wennberg, P. O., Atmospheric Fate of Methacrolein. 1. Peroxy Radical Isomerization Following Addition of OH and O-2. J. Phys. Chem. A. 2012, 116 (24), 5756-5762. article
Eddingsaas, N. C.; VanderVelde, D. G.; Wennberg, P. O., Kinetics and products of the acid-catalyzed ring-opening of atmospherically relevant butyl epoxy alcohols. J. Phys. Chem. A. 2010, 114 (31), 8106-8113. article
Fry, J. L.; Kiendler-Scharr, A.; Rollins, A. W.; Wooldridge, P. J.; Brown, S. S.; Fuchs, H.; Dubé, W.; Mensah, A.; dal Maso, M.; Tillmann, R.; Dorn, H. P.; Brauers, T.; Cohen, R. C., Organic nitrate and secondary organic aerosol yield from NO3 oxidation of β-pinene evaluated using a gas-phase kinetics/aerosol partitioning model. Atmos. Chem. Phys. 2009, 9 (4), 1431-1449. article
Fu, T.-M.; Jacob, D. J.; Wittrock, F.; Burrows, J. P.; Vrekoussis, M.; Henze, D. K., Global budgets of atmospheric glyoxal and methylglyoxal, and implications for formation of secondary organic aerosols. J. Geophys. Res. 2008, 113 (D15), D15303. article
Griffin, R. J.; Cocker, D. R.; Flagan, R. C.; Seinfeld, J. H., Organic aerosol formation from the oxidation of biogenic hydrocarbons. J. Geophys. Res. 1999, 104 (D3), 3555-3567. article
Kalberer, M.; Paulsen, D.; Sax, M.; Steinbacher, M.; Dommen, J.; Prevot, A. S. H.; Fisseha, R.; Weingartner, E.; Frankevich, V.; Zenobi, R.; Baltensperger, U., Identification of polymers as major components of atmospheric organic aerosols. Science 2004, 303 (5664), 1659-1662. article
Kroll, J. H.; Ng, N. L.; Murphy, S. M.; Flagan, R. C.; Seinfeld, J. H., Secondary organic aerosol formation from isoprene photooxidation. Environ. Sci. Technol. 2006, 40 (6), 1869-1877. article
Lee, L.; Teng, A. P.; Wennberg, P. O.; Crounse, J. D.; Cohen, R. C., On Rates and Mechanisms of OH and O-3 Reactions with Isoprene-Derived Hydroxy Nitrates. J. Phys. Chem. A. 2014, 118 (9), 1622-1637. article
Liggio, J.; Li, S.-M.; McLaren, R., Reactive uptake of glyoxal by particulate matter. J. Geophys. Res. 2005, 110 (D10), D10304.article
Lin, Y.-H.; Zhang, H.; Pye, H. O. T.; Zhang, Z.; Marth, W. J.; Park, S.; Arashiro, M.; Cui, T.; Budisulistiorini, S. H.; Sexton, K. G.; Vizuete, W.; Xie, Y.; Luecken, D. J.; Piletic, I.
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R.; Edney, E. O.; Bartolotti, L. J.; Gold, A.; Surratt, J. D., Epoxide as a precursor to secondary organic aerosol formation from isoprene photooxidation in the presence of nitrogen oxides. Proc. Natl. Acad. Sci. USA. 2013, 110 (17), 6718-6723. article
Ng, N. L.; Kroll, J. H.; Chan, A. W. H.; Chhabra, P. S.; Flagan, R. C.; Seinfeld, J. H., Secondary organic aerosol formation from m-xylene, toluene, and benzene. Atmos. Chem. Phys. 2007, 7 (14), 3909-3922. article
Presto, A. A.; Miracolo, M. A.; Donahue, N. M.; Robinson, A. L.Secondary organic aerosol formation from high-NOx photo-oxidation of low volatility precursors: n-alkanes Environ. Sci. Technol. 2010, 44, 2029– 2034. article
Pye, H. O. T., D. J. Luecken, L. Xu, C. M. Boyd, N. L. Ng, K. Baker, B. A. Ayres, J. O. Bash, K. Baumann, W. P. L. Carter, E. Edgerton, J. L. Fry, W. T. Hutzell, D. Schwede, P. B. Shepson, Modeling the current and future roles of particulate organic nitrates in the southeastern United States, Environ. Sci. Technol., 2015. article
Pye, H. O. T., R. W. Pinder, I. Piletic, Y. Xie, S. L. Capps, Y.-H. Lin, J. D. Surratt, Z. Zhang, A. Gold, D. J. Luecken, W. T. Hutzell, M. Jaoui, J. H. Offenberg, T. E. Kleindienst, M. Lewandowski, and E. O. Edney, Epoxide pathways improve model predictions of isoprene markers and reveal key role of acidity in aerosol formation, Environ. Sci. Technol., 2013, 47 (19), 11056-11064. article
Pye, H. O. T. and G. A. Pouliot, Modeling the role of alkanes, polycyclic aromatic hydrocarbons, and their oligomers in secondary organic aerosol formation, Environ. Sci. Technol., 2012, 46 (11), 6041-6047. article
Rollins, A. W.; Kiendler-Scharr, A.; Fry, J. L.; Brauers, T.; Brown, S. S.; Dorn, H. P.; Dubé, W. P.; Fuchs, H.; Mensah, A.; Mentel, T. F.; Rohrer, F.; Tillmann, R.; Wegener, R.; Wooldridge, P. J.; Cohen, R. C., Isoprene oxidation by nitrate radical: alkyl nitrate and secondary organic aerosol yields. Atmos. Chem. Phys. 2009, 9 (18), 6685-6703. article
Simon, H. and P. V. Bhave, Simulating the degree of oxidation in atmospheric organic particles, Environ. Sci. Technol., 2012, 46, 331-339, 2012. article
Xie, Y.; Paulot, F.; Carter, W. P. L.; Nolte, C. G.; Luecken, D. J.; Hutzell, W. T.; Wennberg, P. O.; Cohen, R. C.; Pinder, R. W., Understanding the impact of recent advances in isoprene photooxidation on simulations of regional air quality. Atmos. Chem. Phys. 2013, 13 (16), 8439-8455. article
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CMAQv5.1 Isorropia
Contents [hide]
1 ISORROPIA Update1.1 Brief Description
1.2 Significance and Impact
1.3 Affected files
ISORROPIA Update [edit]
Author/P.O.C.:, Shannon Capps
EPA P.O.C.:, Havala Pye , NERL, EPA
Brief Description [edit]
ISORROPIA algorithms for treating the partitioning of ammonia, nitrate, and chlorine between the gas and aerosol phases are updated from ISORROPIA version 2.1 to 2.2. ISORROPIA 2.2 is part of AERO6 and AERO6i.
Significance and Impact [edit]
No anticipated effect on runtime.
Changes occur mainly in routines affecting online activity coefficient calculations, which are not used in the CMAQ implementation.
The bisection method would not always find the root of the equation because of inaccuracies in the activity coefficients from previous steps, which influenced the current step of the solution-finding algorithm. Now, the activity coefficients are reset at select times throughout the bisection routines so as to ensure that they always reflect the mix of concentrations considered in commensurate portion of the solution algorithm.
Across a wide range of concentrations, relative humidities, and temperatures, the agreement with the previous version of ISORROPIA (2.1) is strong for forward cases with sodium, chloride, nitrate, sulfate, and ammonium.
The reverse routines are not revised. Partitioning in the presence of non-zero crustal concentrations is impacted only by the revisions to the relevant bisection portions of the code.
Affected files [edit]
Modified files:
aero/aero6/isocom.faero/aero6/isofwd.f
Specific changes:
File Name Subroutine Line(s) ISORROPIA v2.1 ISORROPIA v2.2
ISOFWD.F CALCD3 2028 MOLAL(5) = ZERO MOLAL(5) = PSI2
ISOFWD.F CALCD3 2084 MOLAL(5) = ZERO MOLAL(5) = PSI2
ISOCOM.F CALCACT4703-
Appears to call CALCACT1-4Actually calls corrected
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CMAQv5.1 Isorropia - AMAD
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22 CALCACT1-4
ISOCOM.F CALCMR 3685 MOLALR(4) = MOLAL(3) MOLALR(9) = MOLAL(3)
ISOCOM.F CALCMR 3711 MOLALR(4) = MOLAL(3) MOLALR(9) = MOLAL(3)
ISOCOM.F POLY3 16041 PI=3.14159265358932 PI=3.1415926535897932
ISOFWD.F CALCD2 2255 MOLAL(5) = ZERO MOLAL(5) = PSI2
ISOFWD.F CALCD2 2316 MOLAL(5) = ZERO MOLAL(5) = PSI2 J
ISOFWD.FALL BISECTION ORIENTED CODE
multipleActivity coefficients can cause values to stick high in objective function
Insert RSTGAMP before FUNC* calls
ISOCOM.FAERSR,
ADEC102734, 16330
Separately defines parts of DATA arrays
Lump all data into one
CMAQv5.1 Aerosol size distribution - AMAD
https://intrawiki.epa.gov/amad/index.php/CMAQv5.1_Aerosol_size_distribution[12/1/2015 11:11:15 AM]
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CMAQv5.1 Aerosol size distribution(Redirected from CMAQv5.1 Aerosol size dist)
Contents [hide]
1 Aerosol updates – Binary nucleation and PM2.5 emissions size distribution1.1 Brief Description
1.2 Significance and Impact
1.3 Affected files
1.4 References
Aerosol updates – Binary nucleation and PM2.5 emissions size distribution [edit]
Author/P.O.C.:, Kathleen Fahey , and Golam Sarwar , National Exposure Research Laboratory, U.S. EPA
Brief Description [edit]
PM Emissions: Prior to CMAQv5.1, PM2.5 emissions were distributed into CMAQ’s Aitken and accumulation modes according to species dependent modal mass fractions. These fractions and associated emissions size distribution parameters were based on historical measurements known to underestimate ultrafine particles. In an effort to improve upon these outdated measurements and better simulate aerosol size distributions, Elleman and Covert (2010) developed updated particulate emissions distributions based on a review of modern measurements from urban, power-plant, and marine source dominated regions at 4-15 km spatial scales. Here we implement their “urban” PM emissions distribution and modal mass fractions. The updated emission parameters and their base case values are listed in Table 1. Anthropogenic emissions of coarse PM, as well as sea salt and windblown dust, were unchanged.
Table 1. Updated and original parameters for Aitken and accumulation mode particulate emissions.
Original Updated
mode Mass fraction Dgv (m m) sg Mass
fractionDgv (m m) sg
Aitken EC/OC/NCOM 0.001
0.030 1.7 0.10 0.060 1.7 Other 0.000
accumulation EC/OC/NCOM 0.999
0.300 2.0 0.90 0.280 1.7 Other 1.000
Nucleation: The previously implemented binary H2SO4-H2O nucleation scheme of Kulmala et al. (1998) contains errors in the formulation that were corrected in the expanded nucleation parameterization of Vehkamaki et al. (2002). In CMAQv5.1 we replace Kulmala et al. (1998) with Vehkamaki et al. (2002).
Significance and Impact [edit]
While regulatory modeling applications have traditionally focused on particulate mass, applications have expanded to include climate change and health impacts of ultrafine particles. As such, it is important to
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CMAQv5.1 Aerosol size distribution - AMAD
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characterize not only aerosol mass but also the aerosol number size distribution.
While changes in average PM2.5 mass concentrations are small (usually within +/- 5%), number concentrations are significantly increased with the updates and better match the magnitude and size distribution of observed particles (Fahey et al., 2014). Additionally, it was found that the updated PM emissions distribution parameters improve modeled mass size distributions compared to MOUDI observations for multiple periods and measurement sites (Nolte et al., 2015).
No significant impact on model run time is expected.
Affected files [edit]
Modified files:
/aero/aero6/AERO_EMIS.F/aero/aero6(i,_mp)/AERO_DATA.F/aero/aero6(i,_mp)/aero_subs.F
References [edit]
Elleman, R. A., and Covert, D. S. (2010) Aerosol size distribution modeling with the Community Multiscale Air Quality Modeling system in the Pacific Northwest: 3. Size distribution of particles emitted into a mesoscale model, J. Geophys. Res., 115, D3(16), doi:10.1029/2009JD012401.
Fahey, K.M., Sarwar, G., Appel, K.W., and C.G. Nolte (2014) Evaluation of Updated CMAQ Aerosol Treatments with a Focus on Ultrafine Particles. 13th Annual CMAS Conference, Chapel Hill, NC, October 27-29, 2014.
Kulmala, M., Laaksonen, A., and L. Pirjola (1998) Parameterizations for sulfuric acid/water nucleation rates. J. Geophys. Res., v103(D7), 8301-8308.
Nolte, C.G., Appel, K.W., Kelly, J.T., Bhave, P.V., Fahey, K.M., Collett, J.L., Zhang, L., and J.O. Young (2015) Evaluation of the Community Multiscale Air Quality (CMAQ) model v5.0 against size-resolved measurements of inorganic particle composition across sites in North America. Geosci. Model Dev., 8, 2877-2892.
Vehkamaki, H., Kulmala, M., Napari, I., Lehtinen, K.E.J., Timmreck, C., Noppel, M., and A. Laaksonen (2002) An improved parameterization for sulfuric acid–water nucleation rates for tropospheric and stratospheric conditions. J. Geophys. Res., v107(22).
CMAQv5.1 Gravitational settling - AMAD
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CMAQv5.1 Gravitational settling
Author/P.O.C.:, Jeff Young , and Jon Pleim , National Exposure Research Laboratory, U.S. EPA
Brief Description: [edit]
Added the effects of gravitational settling of coarse aerosols (J- and K-mode) from upper to lower layers
Affected files: [edit]
Modified files:
vdiff/acm2/vdiffproc.Fvdiff/acm2/SEDIMENTATION.Fvdiff/acm2/aero_sedv.F
New optional run script flags:
setenv CTM_GRAV_SETL N # to turn off gravitational settling
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CMAQv5.1 Mechanisms - AMAD
https://intrawiki.epa.gov/amad/index.php/CMAQv5.1_Mechanisms[12/1/2015 11:11:52 AM]
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CMAQv5.1 Mechanisms
Photochemical Mechanisms supported in CMAQv5.1 [edit]
Photochemical mechanisms define the chemical reactions that destroy or produce gas and aerosol species. The modeled chemical species used in each mechanism are listed in three files: the GC, AE, and possibly NR namelists. The photochemical mechanism does not define the reactions and species used in cloud chemistry. Note that a fourth namelist, TR, exists but does not list any species in most CMAQ applications.
The MECHS subdirectories contain files that specify species and their reactions for the chosen mechanism. Besides the GC, AE, and NR namelists, two files are not FORTRAN codes. The CSQY_DATA_mechanism file contains data used for in-line calculating photolysis rates. The mech*.def file lists photochemical reactions between species. The CMAQ model does not directly use this file but it is needed to create the RXNS*.F90 files. Note that the MECHS subdirectories, trac*, contain the TR namelists and most CMAQ applications use the trac0 subdirectory.
The gas subdirectories contain numerical solvers to predict species concentrations at a given time. The ros3 and smvgear solvers work for any mechanism and are based on Rosenbrock and Gear methods, respectively. The ebi_mechanism solver only works for the specified mechanism. They are optimized solvers based on a Backward Euler Iteration (EBI) method and analytical solutions.
The table below lists the module options in the CMAQ build script for using a specific MECHS module. Each line defines the other module options that work with it. The preceding paragraph states what gas modules work for a specific MECHS module.
MECHS Module Aerosol Module
Cloud Module
cb05e51_ae6_aq aero6 acm_ae6 or acm_ae6_kmt
cb05tucl_ae6_aq aero6 acm_ae6 or acm_ae6_kmt
racm2_ae6_aq aero6 acm_ae6 or acm_ae6_kmt
saprc07tb_ae6_aq aero6 acm_ae6 or acm_ae6_kmt
saprc07tc_ae6_aq aero6 acm_ae6 or acm_ae6_kmt
saprc07tic_ae6i_aq aero6i acm_ae6
saprc07tic_ae6i_aqkmti aero6i acm_ae6i_kmt
cb05mp51_ae6_aq aero6_mp acm_ae6_mp
cb05tump_ae6_aq aero6_mp acm_ae6_mp
Changes to specific mechanisms in CMAQv5.1 [edit]
CB05e51 and CB05tuclSAPRC07TB and SAPRC07TC
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CMAQv5.1 Mechanisms - AMAD
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SAPRC07ticRACM2Multi-Pollutant Mechanisms
Multi-Pollutant Mechanisms allow simulating criteria air pollutants and several hazardous air pollutant by using either of the CB05 based mechanisms.
cb05tump_ae6_aqcb05mp51_ae6_aq, new mechanism
Return to Changes and New Features in CMAQ v5.1 page.
CB05 Updates - AMAD
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CB05 Updates(Redirected from CB05 NOy updates)
Contents [hide]
1 Title
2 Brief Description
3 Updated Reactions since v5.0.2 in mechanism CB05e513.1 Description of changes
3.2 New species
3.3 Removed Species
4 Updated Reactions in v5.1 since v5.0.2 in mechanism CB05tucl4.1 Description of changes
4.2 New Species
4.3 Removed Species
5 Significance and Impact
6 Affected files
7 References:
Title [edit]
Author/P.O.C.:, Deborah Luecken , National Exposure Research Laboratory, U.S. EPA
Brief Description [edit]
Multiple changes were made in the v5.02 release version of CB05, now referred to as CB05e51. These include:
1. updates to reactions of NOy species and an expanded description of alkyl nitrates in order to better characterize the NOx cycling and removal through different pathways,
2. incorporation of new research on the atmospheric reactivity of products of isoprene photooxidation, including both high NOx and high HOx pathways,
3. addition of several high priority HAPs to the standard version of CB05e51 as active species or tracers following protocol in CMAQ-MP, and
4. other changes to update the mechanism and make it compatible with updates to aerosol chemistry.
Minor changes were made to the previous model release version CB05tucl to make it compatible with aerosol updates. The name remains CB05tucl.
Updated Reactions since v5.0.2 in mechanism CB05e51 [edit]
Description of changes [edit]
NOy updates/additions
Peroxyacylnitrate updates: Modifications to peroxyacylnitrates were largely updates to be consistent with IUPAC, and to represent PANs from methacrolein by existing species OPAN:
1. Added MEO2+NO3 model species as products of PAN photolysis2. Added ALD2+XO2+HO2+NO3 model species as products of PANX photolysis3. Corrected PAN thermal formation and degradation N values (add N=1.41, following Bridier et al.,
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CB05 Updates - AMAD
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(1991)4. PANX formation rate corrected, as it is set equal to PAN. PANX decay rate set equal to PPN
(based on IUPAC)5. Added explicit production of methacrolein acylperoxy radical and PAN to account for high NO2
formation of PANs and SOA precursor. CXO3 from isoprene reactions is replaced by MACO3.6. Added decay reactions of MAPAN with OH
NOx updates:
1. The OH+NO2 reaction rate was updated to a Troe expression following IUPAC (http://iupac.pole-ether.fr/htdocs/datasheets/pdf/NOx13_HO_NO2.pdf )
2. A small yield of HNO3 was added to the reaction of HO2+NO following IUPAC (http://iupac.pole-ether.fr/htdocs/datasheets/pdf/NOx15_HO2_NO.pdf )
Alkyl nitrate updates/additions:
1. Replaced the one alkyl nitrate in CB05 with 7 species to better represent the variety of chemical and physical fates of alkyl nitrates
1. 5 species are predominanently from anthropogenic sources, with distribution of functional groups and products were determined based on the top 5 alkanes and alkenes listed in the NEI inventory (Simon et al., 2010).
2. 2 species represent biogenic (isoprene and terpene) sources. Biogenic nitrate products were based on reaction products from Lee et al., (2014), with some reaction rates and NOx recycling from Jenkin et al., (2015) and photolysis rates with QY of unity based on Muller et al., (2014).
2. Added heterogeneous hydrolysis rate of alkyl nitrates based on formulation by B. Koo (Environ, 2015) based on Liu et al., (2012), with a 6 hr lifetime at high RH, and partitioning to aerosol from Rollins et al. (2013). (For reactions added to mech.def file, see Integration of gas and heterogeneous chemistry)
Isoprene extensions
The high HOx pathways for isoprene oxidation have been modified to explicitly account for production of isoprene epoxydiol, which can form SOA and modify the gas phase concentrations. The high NOx pathways have been modified to explicitly account for methacrolein PAN (MAPAN) which can form SOA via methyacrylic acid epoxide or hydroxymethylmethyl-a-lactone (Lin et al.,2013)
high HOx pathway:
1. Separated out initial reaction of ISOP+OH to produce peroxy radical (explicitly represented isoprene peroxy radicals (ISOPO2).
2. Added ISOPO2 reactions with NO, HO2, and C2O33. ISOPO2+C2O3 and ISOPO2+ NO reactions are based on CB6r2, using XO2_CB05=
(XO2+XO2H)CB6 HO2_CB05=(HO2+XO2H)CB6, GLY=PAR+FORM GLYD=ALD24. ISOPO2+HO2 reaction was added, forming 100% yield of ISOPX (isoprene hydroperoxide)5. ISOPX + OH forms IEPOX (isoprene epoxydiol) plus OH with yield of 90%, with rate and products
from CB6r2 (same treatment as in SAPRC07tic)6. IEPOX +OH forms IEPOXO2, which reacts with rate and products from CB6r27. Changed products of OH+ISPD reaction
high NOx pathway:
1. Represented CXO3 in O3+ISOP and IPSPD reactions as MACO3. This required separation of the C2O3 in ISPD photolysis into C2O3 and CXO3 as in the original condensed isoprene mechanism (Carter, 1996). This did not get changed in the transition from CB4 to CB05
2. Added reaction of model species MACO3 and NO2 to make methacrolein peroxyacylnitrate
CB05 Updates - AMAD
https://intrawiki.epa.gov/amad/index.php/CB05_Updates[12/1/2015 11:12:06 AM]
(MAPAN)3. Add reaction of MAPAN with OH (unlike PAN, because it has a double bond)
Explicit representation of hazardous air pollutants (HAPS)
Several high priority HAPs were added to the standard version of CB05e51 as active species or tracers following protocol in CMAQ-MP; including:
1. 1,3-butadiene was added as tracer for OH, and produces acrolein2. Toluene was added as tracer3. Xylene isomers were added as tracers, their reactivity is still included in model species XYL4. Alpha and beta-pinene were added as tracers5. Naphthalene was added as an active species, uses the same reaction rate and products as XYL,
but produces PAHRO2 which forms SOA. Because it forms SOA, it is treated as an active species integral to the model.
6. Removed naphthalene from previous lumped species XYL. All other species previously represented by XYL are now lumped into XYLMN, which retains the same reaction rate and product yields. The name change signifies that it no longer includes naphthalene
Other changes
1. Updated ethanol chemistry, using yield from IUPAC (http://iupac.pole-ether.fr/htdocs/datasheets/pdf/HOx_VOC24_HO_C2H5OH.pdf )
1. k1 --> converts NO to NO2, and 80%(2*HCHO+HO2) and 20% (hydroxyacetaldehyde+HO2)2. k2--> ALD2+HO2, k3--> ALD2+HO2 (100% reaction with O2)
2. Included 44% yield of OH from model species C2O3 and CXO3 with HO2 consistent with IUPAC (http://iupac.pole-ether.fr/htdocs/datasheets/pdf/HOx_VOC54_HO2_CH3CO3.pdf )
3. Added emissions of SOAALK with acts as a tracer for SOA formation from alkanes; see SOA updates
New species [edit]
New Species Description
NTRALK, NALKO2first generation, monofunctional alkylnitrate formed from PAR; peroxy radical from NTRALK+OH
NTROH, NOHO2first generation, hydroxynitrate formed from PAR; peroxy radical from NTROH+OH
NTRCN, NCNO2 second generation difunctional carbonylnitrate; peroxy radical from NTRCN+OH
NTRCNOH, NCNOHO2
second generation hydroxycarbonylnitrate; peroxy radical from NTRCNOH+OH
NTRPXsecond generation multifunctional hydroperoxide nitrate formed through HO2 pathways
NTRM first generation isoprene nitrate
NTRI second generation isoprene nitrate
MACO3 peroxyacyl radical from methacrolein (makes MAPAN)
MAPAN peroxyaceylnitrate from methacrolein
ISOPX isoprene hydroperoxide
IEPOX, IEPOXO2 isoprene epoxydiol and peroxy radical formed from IEPOX+OH
XO2T operator to produce biogenic nitrate from terpene
XYLMN model species XYL without naphthalene
CB05 Updates - AMAD
https://intrawiki.epa.gov/amad/index.php/CB05_Updates[12/1/2015 11:12:06 AM]
NAPH explicit naphthalene
PAHRO2 tracer for SOA precursor from naphthalene (NAPH)
BUTADIENE13 explicit 1,3-butadiene as reactive tracer; produces acrolein
AROLEIN acrolein as reactive tracer
TOLU explicit toluene as reactive tracer
MXYL, OXYL, PXYL explicit meta, ortho, para isomers of xylene as reactive tracers
APIN, BPIN explicit alpha and beta pinene as reactive tracers
HG, HGIIGAS, HGIIAER
explicit reactive, gaseous and aerosol mercury, with HG as reactive tracer
CLNO2 nitrylchloride
Removed Species [edit]
NO2EX: Excited NO2
NTR: lumped alkylnitrate
XYL: naphthalene is now treated explicitly and removed from XYL. All other species previously represented in XYL are now included in new model species XYLMN
Updated Reactions in v5.1 since v5.0.2 in mechanism CB05tucl [edit]
Description of changes [edit]
Only minor modifications have been made to CB05tucl, in order to ensure compatibility with other updates in CMAQv5.1, including:
ClNO2 was added as a reactive species and first order ozone depletion parameterized from marine halogen chemistry was included.integration of heterogeneous and homogeneous chemistry, including oligomerization reactions, POA aging, HONO production from NO2, and heterogeneous N2O5 reaction to produce HNO3
All other reaction rates, photochemical properties, product yields, etc. have remained as previously released in CMAQ v5.0.2, although other changes in CMAQv5.1 (changes in actinic flux, PBL, cloud descriptions) will impact predicted concentrations with this mechanism.
New Species [edit]
CLNO2: nitryl chloride
Removed Species [edit]
NO2EX: Excited NO2
Significance and Impact [edit]
The changes to CB05e51 allow alkyl nitrates to be more reactive and release NO2, while at the same time increasing the deposition of the more soluble alkyl nitrates. The alkylnitrate concentrations are decreased both through reaction and deposition. The PAN corrections result in less overall PAN through small formation rate and smaller degradation rate. The additional NO2 that becomes available from the degradation of nitrates and from the decreased PAN forms slightly more ozone.
Extensions for updated SOA, including the isoprene and naphthalene changes, allow for a more kinetic/mechanistic representation of SOA formation (see SOA updates) and compatiblity with heterogeneous changes (see Integration of gas and heterogeneous chemistry; CMAQv5.1 ClNO2 chemistry).
CB05 Updates - AMAD
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Affected files [edit]
CB05e51
cloud/acm_ae6 (added Henry's Law constants for alkyl nitrates to hlconst.F)depv/m3dry (added dry deposition for alkyl nitrates to m3dry.F)aero/aero6 (added hydrolysis to AEROSOL_CHEMISTRY.F)gas/ebi_cb05e51_ae6_aq (modified ebi solver files to match mechanism)MECHS/cb05e51_ae6_aq
CB05tucl
gas/ebi_cb05tucl_ae6_aq (modified ebi solver files to match mechanism)MECHS/cb05tucl_ae6_aq
References: [edit]
Bridier, I., et al., 1991, Kinetic and theoretical studies of the reactions acetylperoxy + nitrogen dioxide + acetyl peroxynitrate + M between 248 and 393 K and between 30 and 760 torr, The Journal of Physical Chemistry 95(9): 3594-3600.
Carter, W.P.L., 1996, Condensed atmospheric photooxidation mechanisms for isoprene, Atmos. Env., 30(24): 4275-4290.article
Jenkin, M.E. et al., 2015, The MCM v3.3 degradation scheme for isoprene, Atmos. Chem. Phys. Disc., 15: 9709-9766.
Lee, L., et al., 2014, On Rates and Mechanisms of OH and O3 Reactions with Isoprene-Derived Hydroxy Nitrates, The Journal of Physical Chemistry A 118(9): 1622-1637.
Lin, Y.-H.; Zhang, H.; Pye, H. O. T.; Zhang, Z.; Marth, W. J.; Park, S.; Arashiro, M.; Cui, T.; Budisulistiorini, S. H.; Sexton, K. G.; Vizuete, W.; Xie, Y.; Luecken, D. J.; Piletic, I. R.; Edney, E. O.; Bartolotti, L. J.; Gold, A.; Surratt, J. D., Epoxide as a precursor to secondary organic aerosol formation from isoprene photooxidation in the presence of nitrogen oxides. Proc. Natl. Acad. Sci. USA. 2013, 110 (17), 6718-6723. article
Liu, S. et al., 2012, Hydrolysis of organonitrate functional groups in aerosol particles, Aerosol Sci. Tech., 46: 1359-1369.
Muller, J.P., et al., 2014, Fast photolysis of carbonyl nitrates from isoprene, Atmos. Chem. Phys., 14, 2497–2508.
Rollins, A.W. et al., 2013, Gas/particle partitioning of total alkyl nitrates observed with TD-LIF in Bakersfield, J. Geophys. Res., 118(12): 6651-6662.article
Simon, H., et al., 2010, The development and uses of EPA's SPECIATE database, Atmospheric Pollution Research 1(4): 196-206
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SAPRC07 changes - AMAD
https://intrawiki.epa.gov/amad/index.php/SAPRC07_changes[12/1/2015 11:12:30 AM]
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SAPRC07 changes
Contents [hide]
1 SAPRC07tb,tc
2 Brief Description
3 Updated Reactions in V5.1 since v5.0.23.1 Description of changes
3.2 New Gas-Phase Species
3.3 Removed Species
4 Significance and Impact
5 Affected files:
6 References:
SAPRC07tb,tc [edit]
Author/P.O.C.:, Deborah Luecken , National Exposure Research Laboratory, U.S. EPA
Brief Description [edit]
Minor updates and additions were made to the v5.0.2 released version of SAPRC07TB and TC, in order to remain consistent with important updates in reaction rates and to enable consistency with aerosol updates.
Updated Reactions in V5.1 since v5.0.2 [edit]
Description of changes [edit]
Updates from SAPRC11 and IUPAC
1. Implemented the nonaromatic changes found in the supplementary material from Carter and Heo (2013),
1. Modified reaction BR22, BR32, BR43, and BR55, the MECO3, RCO3, BZCO3, and MACO3 reactions with HO2 based on IUPAC recommendations for HO2 + acyl radical reactions (http://iupac.pole-ether.fr/htdocs/datasheets/pdf/HOx_VOC54_HO2_CH3CO3.pdf ).
2. Corrected reaction BE10, ACETYLENE + OH, by setting the temperature power for k0 to zero and setting temperature for kinf to -2
3. Corrected reaction BE04, ETHENE + OH, by setting the temperature power to zero4. Revised GLY reactions with OH and NO3 based IUPAC (2008) recommendation, requiring
addition of a new peroxy radical species HCOCO3 (http://iupac.pole-ether.fr/htdocs/datasheets/pdf/HOx_VOC16_HO_(CHO)2.pdf)
2. Revised N2O5 + H2O heterogeneous reaction to yield HNO3 and ClNO2 (see CMAQv5.1 ClNO2 chemistry)
3. Changed the OH + NO2 reaction based on the recommendation of the IUPAC datasheet (http://iupac.pole-ether.fr/htdocs/datasheets/pdf/NOx13_HO_NO2.pdf )
4. Removed species NO2EX, excited NO2, and its reactions.
Isoprene modifications
The high HOx pathways for isoprene oxidation have been modified to explicitly account for production of
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SAPRC07 changes - AMAD
https://intrawiki.epa.gov/amad/index.php/SAPRC07_changes[12/1/2015 11:12:30 AM]
isoprene epoxydiol, which can form SOA and modify the gas phase concentrations. The high NOx pathways have only one change.
high HOx pathway:
1. Explicitly represent isoprene hydroperoxide by changing yR6OOH to yISOPOOH in reaction of isoprene+OH
2. Added reactions to form ISOPOOH from yISOPOOH (reaction rates based on yR6OOH)3. Added reactions of ISOPOOH to make IEPOX - copied reactions IS88, IS89,and IS92 from
saprc07tic here with the following changes to make species compatible:
1. Changed HC5 to RCHO2. Changed HACET to MEK3. Changed model species ISOPO2 (rxn IS89) to the products from ISOPO2, based on Xie et
al (2013)4. Produced 100% ISOPOOH from reaction ISOPO2+HO2 (no acyl peroxy radical)5. Added reactions of IEPOX from saprc07tic (IS90, IS91, IS96, IS112-IS114, left reactions
unchanged except to substitute HACET with MEK)6. Added species IEPOXOO
high NOx pathways:
1. Added ISOPRXN to represent SOA formation from isoprene+NO3 (rxn BE08)
Modifications for SOA and other changes
1. Added species and reactions to better represent SOA from alkanes and PAHs (as described in SOA updates):
1. Added reaction SOAALK + OH = OH + ALKRXN (removed ALK5RXN and added ALKRXN)2. Changed BL15 to (ARO2MN+OH) and added BL15b (NAPHTHAL+OH) to separate
napthalene (which now makes PAHRO2) from ARO2 (which makes XYLRO2; removed ARO2 and added ARO2MN. Added NAPHTHAL and PAHRO2)
3. Changed <BC09> to <BC09> (ARO2MN+CL) and <BC09b> (NAPHTHAL+CL)4. Added reactions of model species PAHRO2 with NO and HO2 to make PAHNRXN and
PAHHRXN.2. Shortened some species names to 12 characters to make compatible with CMAQ tools:
1. TRIMETH_BENZ124 changed to TMBENZ1242. ACROLEIN_PRIMARY changed to ACRO_PRIMARY
New Gas-Phase Species [edit]
New Species Description
ISOPOOH, yISOPOOH isoprene hydroperoxide and its SAPRC07 operator
IEPOX isoprene epoxydiol
IEPOXOO peroxy radical from isoprene epoxydiol
HCOCO3 acylperoxy radicals from glyoxal (from SAPRC11)
ARO2MN model species ARO2 without naphthalene
NAPHTHAL explicit naphthalene
PAHRO2 tracer for SOA precursor from NAPHTHAL
SOAALK tracer for alkanes that react produce SOA in significant amounts
ALKRXN tracer for SOA precursor from SOAALK
CLNO2 nitrylchloride
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Removed Species [edit]
NO2EX: Excited NO2
ALK5RXN: replaced by ALKRXN
Significance and Impact [edit]
SAPRC07TB and TC are compatible with new representation of SOA production (SOA updates) and heterogeneous changes (Integration of gas and heterogeneous chemistry; CMAQv5.1 ClNO2 chemistry); little change in ozone or other oxidants.
Affected files: [edit]
gas/ebi_saprc07tb_ae6_aq (new ebi solver files)gas/ebi_saprc07tc_ae6_aq (new ebi solver files)MECH/saprc07tb_ae6_aqMECH/saprc07tc_ae6_aq
References: [edit]
Carter, W.P.L., Heo, G., 2013, Development of revised SAPRC aromatics mechanisms, Atm. Env. 77: 404-414.article
Xie, Y. F. Paulot, W. P. L. Carter, C. G. Nolte, D. J. Luecken, W. T. Hutzell, P. O.Wennberg, R. C. Cohen, and R.W. Pinder, 2013. Understanding the impact of recent advances in isoprene photooxidation on simulations of regional air quality. Atmos. Chem. Phys., 13, 8439–8455.article
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CMAQ v5.1 RACM2 - AMAD
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CMAQ v5.1 RACM2
Contents [hide]
1 Title
2 Brief Description
3 Significance and Impact
4 Affected files:
5 References:
Title [edit]
Author/P.O.C.:, Golam Sarwar , National Exposure Research Laboratory, U.S. EPA
Brief Description [edit]
RACM2 was modified for SOA production from isoprene, alkanes, and PAHs (as described in SOA updates)
Added ISORXN to account SOA production from NO3 pathway
<R145> ISO + NO3 = ISO + ISORXN
Added heterogeneous uptake of IEPOX on acidic aerosol
<R115> ISHP + HO = HO + MACR + 0.904*IEPOX<SA14> IEPOX + HO = HO<HET_IEPOX> IEPOX = AISO3J
Added reaction for accounting SOA production from alkanes
<SA13> SOAALK + OH = OH + 0.47*ALKRXNRemoved ALK5RXN from R075
Added reactions for SOA production from napthalene
<SA10> NAPH + HO = HO + PAHRO2<SA11> PAHRO2 + NO = NO + PAHNRXN<SA12> PAHRO2 + HO2 = HO2 + PAHHRXNYield of XYLRO2 in R083 is reduced to 0.98 to prevent double counting of SOA production from XYM since napthlanene is also included in XYM. 0.98 is the emission ratio of (XYM-NAPH)/XYM for July 2011
New Gas-Phase Species
SOAALK - tracer for alkanes that react produce SOA in significant amountsALKRXN - tracer for SOA precursor from SOAALKNAPH - explicit naphthalenePAHRO2 - tracer for SOA precursor from NAPHTHALIEPOX - isoprene epoxydiol
Significance and Impact [edit]
RACM2 is compatible with new representation of SOA production (SOA updates); little change in ozone or other oxidants.
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Affected files: [edit]
MECH/racm2_ae6_aqgas/ebi_racm2_ae6_aqaero/aero6/SOA_DEFN.F
References: [edit]
Please see CMAQv5.1 SOA Update
=> Go back to CMAQ v5.1 Release Notes
Cb05tump ae6 aq - AMAD
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Cb05tump ae6 aq
Contents [hide]
1 cb05tump_ae6_aq mechanism1.1 Brief Description
1.2 Photochemistry
1.3 Aerosol Physics
1.4 Cloud Physics and Chemistry
1.5 Building and Running
1.6 Affected files:
1.7 References:
1.8 Tables1.8.1 Table 1. Gas Phase HAP Species in cb05tump_ae6_aq
1.8.2 Table 2. Additional Gas Phase Species in cb05tump_ae6_aq
1.8.3 Table 3. Aerosol Phase HAP species in cb05tump_ae6_aq
1.8.4 Table 4. CCTM Build Script Settings
cb05tump_ae6_aq mechanism [edit]
Author/P.O.C.:, William T. Hutzell , National Exposure Research Laboratory, U.S. EPA
Brief Description [edit]
The cb05tump_ae6_aq mechanism predicts criteria air pollutants and several hazardous (toxic) air pollutants based on the 5.1 version of the cb05tucl_ae6_aq mechanism.
Photochemistry [edit]
The cb05tump_ae6_aq mechanism modifies the cb05tucl_ae6_aq mechanism (Whitten et al., 2010 and Sarwar et al., 2008) to predict several Hazardous Air Pollutants (HAPs). It accomplishes the goal by adding mercury compounds, acrolein, 1,3-butadiene and reactive tracers (Table 1) to the cb05tucl_ae6_aq mechanism. The first three HAPs require adding complex chemical kinetics to the original photochemical mechanism. The reactions involving mercury do not alter predictions from the cb05tucl_ae6_aq mechanism because elemental mercury is treated as a reactive tracer with inert daughter products. Acrolein and 1,3-butadiene reactions are based on Yarwood et al. (2005) but acrolein yields from 1,3-butadiene are based on the Master Chemical Mechanism (http://mcm.leeds.ac.uk/MCM ; Saunders et al., 2003). Reactive tracers track emissions but do not alter ozone and radical concentrations. The photochemical mechanism does not include most tracers (mech_cb05tump_ae6_aq.def does not use them) classified as HAPs but these tracers undergo exponential decay based on photochemical processes believed to destroy them (Luecken et al., 2006). The NR namelist specifies these tracers. The following tracers are listed in the GC namelist and included in the photochemical mechanism. Formaldehyde, acetaldehyde, and acrolein tracers allow determining production from photochemistry for these HAPs while other tracers track emissions of toluene, alpha-pinene, beta-pinene and three xylene isomers (Table 2). The toluene and xylene isomers are classified as HAPs but not the two biogenic compounds.
Aerosol Physics [edit]
The aero/aero6_mp module allows simulating aerosol species representing mercury, diesel emissions
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and other toxic metals (Table 3). They do not affect aerosol microphysics and deposition so have no affect on sulfate, nitrate and other aerosol species but they do coagulate, mode merge and deposit from wet and dry processes. Particulate mercury includes a source from photochemistry. Aerosol species representing diesel emissions is segregated into sulfate, nitrate, unspecified, elemental and organic carbon components. Remaining species are assumed inert toxic metals.
Cloud Physics and Chemistry [edit]
The cloud/acm_ae6_mp module adds in-cloud scavenging for metallic aerosol species and the cloud chemistry for mercury compounds. Scavenging uses the same approach as elemental carbon in the fine modes and unidentified material in the coarse mode. Mercury cloud chemistry follows the method outlined in the Multipollutant release for CMAQ version 4.6 and 4.7.1. Reactions involving mercury do not directly change other aqueous species but can alter particulate sulfate predictions because the mercury reactions use gas phase concentrations of HO2, HOCl and Cl2. The result may alter pH and ion balance in cloud droplets based on Lin et al. (1998). Side effects increase wet deposition of each compound and possibly produce gaseous HOCL from clouds with low or no participation. The current GC namelist does not give the G2AQ_SUR for HO2 so the cloud chemistry does not use gas phase concentrations of HO2. The namelist does give the G2AQ_SUR for CL2 and HOCL so their gas concentrations are used in cloud chemistry. If the user wants to change whether cloud chemistry uses these species concentrations, they should change their G2AQ values to their species name or a blank value, i.e., " ".
Building and Running [edit]
Building CMAQ with the cb05tump_ae6_aq mechanism requires different build settings than the standard version of CMAQ. Table 4 shows the build settings needed to construct CCTM using this mechanism with its EBI solver. Settings not specified in Table 4 remain the same as the standard version. NOTE that the smvgear and ros3 options for the gas module also work for this mechanism.
To run the CMAQ with the cb05tump_ae6_aq mechanism, the user needs emissions files containing rates listed in the GC, NR and AE namelists files. A user must complete SMOKE processing with correct ancillary files such as GSREF and GSPRO and the merged NEI/Toxics database. To obtain these items contact the CMAS Help desk at www.cmascenter.org .
The depv/m3dry module allows simulating a bi-directional fluxes for atmospheric mercury in addition to ammonia. The environment variable, CTM_HGBIDI, determines whether a model execution uses this capacity. To use the bi-directional fluxes for atmospheric mercury, add the below line to the runscript.
setenv CTM_HGBIDI T
The default value is F. Consult the bidirectional notes for more information about using this option.
NOTE that simulations can subset or eliminate Hazardous Air Pollutants (HAPs) simulated. Users can then tailor their applications based on the HAPs of interest. Guidelines follow. For the NR namelist, any or all HAPs can be eliminated by deleting the rows that define them. Users can have to be more careful when removing HAPs from the AE namelist. They have to delete the group of rows that define all the aerosol modes for the HAP (Table 3). Two examples are below.
The user wants to simulate toxic metal aerosol species not but diesel species in particulate matter. To accomplish this objective, the AE namelist will not contain the rows that define the model species representing to the modes of DE_SO4, DE_NO3, DE_EC, DE_OC, DE_OTHR, and DE. The namelist retains the rows defining modes of the toxic metals. Note that NR namelist remains the same.The user only wants to simulate the fate and transport of atmospheric mercury. They need to edit two namelists. For the NR namelist, the user deletes rows that defined all of its HAPs (see Table 1 and its footnote) and the result is equivalent to NR namelist for the CB05TUCL mechanism. For the AE namelist, the user deletes the rows that represent the HAPs in Table 3, EXCEPT FOR ROWS FOR
Cb05tump ae6 aq - AMAD
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PARTICULATE MERCURY SPECIES.
Affected files: [edit]
MECHS/cb05tump_ae6_aq/*gas/ebi_cb05tump_ae6_aq/*aero/aero6_mp/*cloud/acm_ae6_mp/*
References: [edit]
Lin, C.-J. and Pehkonen, S.O., 1998. Oxidation of elemental mercury by aqueous chlorine: implications for tropospheric mercury chemistry. Journal of Geophysical Research, 103 (D21), 28,093-28,102.
Luecken, D. J., W. T. Hutzell and G. L. Gipson 2006. Development and analysis of air quality modeling simulations for hazardous air pollutants. Atmospheric Environment, 40, 5087-5096.
Roselle, S.J., D.J. Luecken, W.T. Hutzell, O.R. Bullock, G. Sarwar, and K.L. Schere, 2007. Development of a multipollutant version of the community multiscale air quality (CMAQ) modeling system. Extended Absract for the 5th Annual CMAS Conference, Chapel Hill, NC.
Sarwar, G., D. Luecken, G. Yarwood, G. Whitten, B. Carter, 2008. Impact of an updated Carbon Bond mechanism on air quality using the Community Multiscale Air Quality modeling system: preliminary assessment. Journal of Applied Meteorology and Climatology, 47, 3-14.
Saunders, S. M., Jenkin, M. E., Derwent, R. G., Pilling, M. J., 2003. Protocol for the development of the Master Chemical Mechanism, MCM v3 (Part A): tropospheric degradation of non-aromatic volatile organic compounds, Atmospheric Chemistry and Physics, 3, 161-180, doi:10.5194/acp-3-161-2003.
US Environmental Protection Agency, cited 2011. Estimations Programs Interface for Windows (EIPWIN), version 4.10. Available online at http://www.epa.gov/opptintr/exposure/pubs/episuitedl.htm
Yarwood, G., S. Rao, M. Yocke, and G.Z. Whitten, 2005. Updates to the Carbon Bond Mechanism: CB05. Report to the U.S. Environmental Protection Agency, RT-04- 00675. Available online at http://www.camx.com/publ/pdfs/CB05_Final_Report_120805.pdf .
Whitten, G.Z., Heo, G., Kimura, Y., McDonald-Buller, E., Allen, D.T., Carter, W.P.L, Yarwood, G, 2010. A new condensed toluene mechanism for Carbon Bond: CB05-TU. Atmospheric Environment, 44, 5346-5355.
Tables [edit]
Table 1. Gas Phase HAP Species in cb05tump_ae6_aq [edit]
Species Name Compound CAS# In mech.def1
FORM Total Formaldehyde 50-00-0 Yes
ALD2 Total Acetaldehyde 75-07-0 Yes
BENZENE Benzene 71-43-2 Yes
ACROLEIN total Acrolein 107-02-8 Yes
BUTADIENE13 1,3-Butadiene 106-99-0 Yes
HG Elemental Mercury NA Yes
HGIIGAS Reactive Gaseous Mercury NA Yes
HGIIAER Particulate Mercury Precursor NA Yes
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FORM_PRIMARY Formaldehyde emissions 50-00-0 Yes
ALD2_PRIMARY Acetaldehyde emissions 75-07-0 Yes
ACROLEIN_PRIMARY Acrolein emissions 107-02-8 Yes
ACRYLONITRILE Acrylonitrile 107-13-1 No
CARBONTET Carbon Tetrachloride 56-23-5 No
PROPDICHLORIDE Propylene Dichloride 78-87-5 No
DICHLOROPROPENE 1,3-Dichloropropene 542-75-6 No
CL4_ETHANE1122 1,1,2,2-Tetrachloroethane 79-34-5 No
CHCL3 CHLOROFORM 67-66-3 No
BR2_C2_12 1,2-Dibromoethane 106-93-4 No
CL2_C2_12 1,2-Dichloroethane 107-06-2 No
ETOX Ethylene Oxide 75-21-8 No
CL2_ME Methylene Chloride 75-09-2 No
CL4_ETHE Perchloroethylene 127-18-4 No
CL3_ETHE Trichloroethylene 79-01-6 No
CL_ETHE Vinyl Chloride 75-01-4 No
NAPHTHALENE Naphthalene 91-20-3 No
QUINOLINE Quinoline 91-22-5 No
HYDRAZINE Hydrazine 302-01-2 No
TOL_DIIS 2,4-Toluene Diisocyanate 584-84-9 No
HEXAMETHY_DIIS Hexamethylene 1,6-Diisocyanate 822-06-0 No
MAL_ANHYDRIDE Maleic Anhydride 108-31-6 No
TRIETHYLAMINE Triethylamine 121-44-8 No
DICHLOROBENZENE 1,4-Dichlorobenzene 106-46-7 No
1) The GC namelist defines the gas phase species in the mech.def file. Gas phase species not in the mech.def file is defined in the NR namelist.
Table 2. Additional Gas Phase Species in cb05tump_ae6_aq [edit]
Species Name Compound CAS# In mech.def1
TOLU Toluene Emissions 108-88-3 YES
MXYL M-Xylene Emissions 108-38-3 YES
OXYL O-Xylene Emissions 95-47-6 YES
PXYL P-Xylene Emissions 106-42-3 YES
APIN Alpha-Pinene Emissions 80-56-8 YES
BPIN Beta-Pinene Emissions 127-91-3 YES
Table 3. Aerosol Phase HAP species in cb05tump_ae6_aq [edit]
String in Aerosol Species Name Modes2 Represents
PHG I,J,K Mercury Compounds
AAS I,J,K Arsenic Compounds
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BE I,J,K Beryllium Compounds
NI I,J,K Nickel Compounds
CR_III I,J,K Chromium (III) Compounds
CR_VI I,J,K Chromium (VI) Compounds
PB I,J,K Lead Compounds
CD I,J,K Cadmium Compounds
MN_HAPS I,J,K Manganese Compounds via HAPS Inventory
DE_SO4 J Diesel Fine Sulfate Emissions
DE_NO3 J Diesel Fine Nitrate Emissions
DE_EC I,J Diesel Fine Elemental Carbon Emissions
DE_OC I,J Diesel Fine Organic Carbon Emissions
DE_OTHR I,J Remainder of Diesel Fine PM Emissions
DE K Diesel Coarse Mode PM Emissions
2) I = Aitken mode, J = Accumulation mode and K = Coarse mode
Table 4. CCTM Build Script Settings [edit]
Option setting needed in CCTM build script if using EBI solver. NOTE that unspecific options remain same as CCTM with aerosols.=====================================================================
1. Select a HAP mechanismset MechMod = MECHS/cb05tump_ae6_aq
2. Select correct EBI solver# NOTE THAT ros3 and smvgear options also workset ModGas = gas/ebi_cb05tump_ae6_aq
3. AERO option requiredset ModAero = aero/aero6_mp
4. cloud processing and aqueous chemistry settingset ModCloud = cloud/acm_ae6_mp
.=====================================================================
Return to Photochemical Mechanisms in CMAQ v5.1 page.
Cb05mp51 ae6 aq - AMAD
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Cb05mp51 ae6 aq
Contents [hide]
1 The cb05mp51_ae6_aq mechanism1.1 Brief Description
1.2 Photochemistry
1.3 Aerosol and Cloud Physics
1.4 Significance and Impact
1.5 Building and Running
1.6 Affected files:
1.7 References:
1.8 Tables1.8.1 Table 1. Gas Phase HAP Species in NR namelist
1.8.2 Table 2. CCTM Build Script Settings
The cb05mp51_ae6_aq mechanism [edit]
Author/P.O.C.:, William T. Hutzell , National Exposure Research Laboratory, U.S. EPA
Brief Description [edit]
The cb05mp51_ae6_aq mechanism uses the cb05e51_ae6_aq mechanism to predict ozone and other criteria air pollutants and simulates the same hazardous (toxic) air pollutants as the cb05tump_ae6_aq mechanism.
Photochemistry [edit]
The cb05mp51_ae6_aq mechanism modifies the AE and NR namelist of cb0e51_ae6_aq to predict several additional Hazardous Air Pollutants (HAPs). The latter mechanism already simulates benzene, gas phase mercury compounds, 1,3-butadiene, formaldehyde, acetaldehyde, acrolein, and reactive tracers for the emissions of the last three compounds. Several reactive tracers classified as HAPs are added to the NR namelist (Table 1). Although the photochemical mechanism does not use contain these tracers (i.e., the mech_cb05mp51_ae6_aq.def file does not use them.), they undergo exponential decay based on photochemical processes believed to destroy them (Luecken et al., 2006).
Aerosol and Cloud Physics [edit]
For toxic aerosol species, the mechanism needs to use the same aerosol and cloud modules as cb05tump_ae_aq to represent their model physics.
Significance and Impact [edit]
The cb05mp51_ae6_aq mechanism allows using the newest version of CB05 based mechanism in CMAQ version 5.1 to make air quality assessments and control plans for both criteria and hazardous air pollutants.
Building and Running [edit]
Building CMAQ with the cb05mp51_ae6_aq mechanism requires different build settings than the standard version of CMAQ. Table 2 shows the build settings needed to construct CCTM using this mechanism with its EBI solver. Settings not specified in Table 2 remain the same as the standard version. NOTE that the
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smvgear and ros3 options for the gas module also work for this mechanism.
To run the CMAQ with the cb05tump_ae6_aq mechanism, the user needs emissions files containing rates listed in the GC, NR and AE namelists files. A user must complete SMOKE processing with correct ancillary files such as GSREF and GSPRO and the merged NEI/Toxics database. To obtain these items contact the CMAS Help desk at www.cmascenter.org .
The depv/m3dry module allows simulating a bi-directional fluxes for atmospheric mercury in addition to ammonia. The environment variable, CTM_HGBIDI, determines whether a model execution uses this capacity. To use the bi-directional fluxes for atmospheric mercury, add the below line to the runscript.
setenv CTM_HGBIDI T
The default value is F. Consult the bidirectional notes for more information about using this option.
NOTE that simulations can subset or eliminate Hazardous Air Pollutants (HAPs) simulated. Users can then tailor their applications based on the HAPs of interest. Guidelines follow. For the NR namelist, any or all HAPs can be eliminated by deleting the rows that define them. Users can have to be more careful when removing HAPs from the AE namelist. They have to delete the group of rows that define all the aerosol modes for these HAPs. Two examples are below.
The user wants to simulate toxic metal aerosol species not but diesel species in particulate matter. To accomplish this objective, the AE namelist will not contain the rows that define the model species representing to the modes of DE_SO4, DE_NO3, DE_EC, DE_OC, DE_OTHR, and DE. The namelist retains the rows defining modes of the toxic metals. Note that NR namelist remains the same.The user only wants to simulate the fate and transport of atmospheric mercury. They need to edit two namelists. For the NR namelist, the user deletes rows that defined all of its HAPs (see Table 1 and its footnote) and the result is equivalent to NR namelist for the CB05TUCL mechanism. For the AE namelist, the user deletes the rows that represent the HAPs in Table 3, EXCEPT FOR ROWS FOR PARTICULATE MERCURY SPECIES.
Affected files: [edit]
MECH/cb05mp51_ae6_aq/*gas/ebi_cb05mp51_ae6_aq/*
References: [edit]
Tables [edit]
Table 1. Gas Phase HAP Species in NR namelist [edit]
Species Name Compound CAS# In mech.def
ACRYLONITRILE Acrylonitrile 107-13-1 No
CARBONTET Carbon Tetrachloride 56-23-5 No
PROPDICHLORIDE Propylene Dichloride 78-87-5 No
DICHLOROPROPENE 1,3-Dichloropropene 542-75-6 No
CL4_ETHANE1122 1,1,2,2-Tetrachloroethane 79-34-5 No
CHCL3 CHLOROFORM 67-66-3 No
BR2_C2_12 1,2-Dibromoethane 106-93-4 No
CL2_C2_12 1,2-Dichloroethane 107-06-2 No
ETOX Ethylene Oxide 75-21-8 No
CL2_ME Methylene Chloride 75-09-2 No
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CL4_ETHE Perchloroethylene 127-18-4 No
CL3_ETHE Trichloroethylene 79-01-6 No
CL_ETHE Vinyl Chloride 75-01-4 No
NAPHTHALENE Naphthalene 91-20-3 No
QUINOLINE Quinoline 91-22-5 No
HYDRAZINE Hydrazine 302-01-2 No
TOL_DIIS 2,4-Toluene Diisocyanate 584-84-9 No
HEXAMETHY_DIIS Hexamethylene 1,6-Diisocyanate 822-06-0 No
MAL_ANHYDRIDE Maleic Anhydride 108-31-6 No
TRIETHYLAMINE Triethylamine 121-44-8 No
DICHLOROBENZENE 1,4-Dichlorobenzene 106-46-7 No
Table 2. CCTM Build Script Settings [edit]
Option settings needed in CCTM build script if using EBI solver. NOTE that unspecific options remain same as CCTM with aerosols.=====================================================================
1. Select a HAP mechanismset MechMod = MECHS/cb05mp51_ae6_aq
2. Select correct EBI solver# NOTE THAT ros3 and smvgear options also workset ModGas = gas/ebi_cb05mp51_ae6_aq
3. AERO option requiredset ModAero = aero/aero6_mp
4. cloud processing and aqueous chemistry settingset ModCloud =cloud/acm_ae6_mp.
=====================================================================
Return to Photochemical Mechanisms in CMAQ v5.1 page.
CMAQv5.1 Integration of gas and heterogeneous chemistry - AMAD
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CMAQv5.1 Integration of gas and heterogeneous chemistry
Contents [hide]
1 New treatment of gas and heterogeneous chemistry integration1.1 Brief Description
1.2 Significance and Impact
1.3 Affected files:
1.4 Additional Information
1.5 References:
1.6 Go back to CMAQ v5.1 Release Notes
New treatment of gas and heterogeneous chemistry integration [edit]
Author/P.O.C.:, William T. Hutzell , National Exposure Research Laboratory, U.S. EPA
Brief Description [edit]
Heterogeneous chemistry is now listed in the mech.def file and solved simulataneously with the gas phase chemistry in CMAQv5.1. This allows a more accurate calculation of reaction rates that are dependant on rapidly-changing radical concentrations and allows easier access to the entire set of reactions that are occurring. In CMAQ v5.0.2 and earlier versions, the heterogeneous reactions were treated in an ad-hoc manner depending on the reaction.
Significance and Impact [edit]
This change makes it easier to modify and organize the gas, aerosol and surface chemical reactions and allows for more accurate solution of heterogeneous reactions that include fast-reacting radical species. It has little impact on CMAQ predictions or run time.
Affected files: [edit]
Modified modules:
MECHS: all mechanisms (cb05e51_ae6_aq, racm2_ae6_aq, saprc07tb_ae6_aq, saprc07tc_ae6_aq, etc.)aero: aero6, aero6_mp, aero6i
Additional Information [edit]
The following reactions have been added to the photochemical mechanism definition files, commonly referred to as the mech.def files.
Heterogeneous hydrolysis of alkyl nitrates (CB05e51 only; new to CMAQv5.1; for more info see Changes to CB05: NOy updates/additions, isoprene extensions and misc.):
<HET_NT1> NTRALK = HNO3 # 1.0~<HETERO_NTR2>;<HET_NT2> NTROH = HNO3 # 1.0~<HETERO_NTR2>;<HET_NT3> NTRCN = HNO3 # 1.0~<HETERO_NTR2>;<HET_NT4> NTRCNOH = HNO3 # 1.0~<HETERO_NTR2>;<HET_NT5> NTRPX = HNO3 # 1.0~<HETERO_NTR2>;<HET_NT6> NTRM = HNO3 # 1.0~<HETERO_NTR2>;<HET_NT7> NTRI = HNO3 # 1.0~<HETERO_NTR2>;
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CMAQv5.1 Integration of gas and heterogeneous chemistry - AMAD
https://intrawiki.epa.gov/amad/index.php/CMAQv5.1_Integration_of_gas_and_heterogeneous_chemistry[12/1/2015 11:14:55 AM]
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Heterogeneous hydrolysis of N2O5 and production of nitryl chloride (all mechanisms; new to CMAQv5.1; for more info see CMAQv5.1 ClNO2 chemistry):
<HET_N2O5IJ> N2O5 = HNO3 + H2NO3PIJ # 1.0~<HETERO_N2O5IJ>;<HET_N2O5K> N2O5 = HNO3 + H2NO3PK # 1.0~<HETERO_N2O5K>;<HET_H2NO3PIJA> H2NO3PIJ = HNO3 # 1.0~<HETERO_H2NO3PAIJ>;<HET_H2NO3PKA> H2NO3PK = HNO3 # 1.0~<HETERO_H2NO3PAK>;<HET_H2NO3PIB> H2NO3PIJ + ACLI = CLNO2 # 1.0~<HETERO_H2NO3PBIJ>;<HET_H2NO3PJB> H2NO3PIJ + ACLJ = CLNO2 # 1.0~<HETERO_H2NO3PBIJ>;<HET_H2NO3PKB> H2NO3PK + ACLK = CLNO2 # 1.0~<HETERO_H2NO3PBK>;
Surface production of HONO from NO2 (all mechanisms; previously available in CMAQv5.0.2):
<HET_N02> NO2 = 0.5*HONO + 0.5*HNO3 # 1.0~<HETERO_NO2>;
Heterogeneous production of SOA from IEPOX (all mechanisms; new to CMAQ v5.1; for more info see SOA updates)
<HET_IEPOX> IEPOX = AISO3J # 1.0~<HETERO_IEPOX>;
Oligomerization reaction for secondary organic aerosols (all mechanisms; previously in CMAQ v5.0.2):
<OLIG_XYLENE1> AXYL1J = 1.1428*AOLGAJ # 9.48816E-6;<OLIG_XYLENE2> AXYL2J = 1.1428*AOLGAJ # 9.48816E-6;<OLIG_TOLUENE1> ATOL1J = 1.0000*AOLGAJ # 9.48816E-6;<OLIG_TOLUENE2> ATOL2J = 1.0000*AOLGAJ # 9.48816E-6;<OLIG_BENZENE1> ABNZ1J = 0.85714*AOLGAJ # 9.48816E-6;<OLIG_BENZENE2> ABNZ2J = 0.85714*AOLGAJ # 9.48816E-6;<OLIG_TERPENE1> ATRP1J = 1.0000*AOLGBJ # 9.48816E-6;<OLIG_TERPENE2> ATRP2J = 1.0000*AOLGBJ # 9.48816E-6;<OLIG_ISOPRENE1> AISO1J = 0.50*AOLGBJ # 9.48816E-6;<OLIG_ISOPRENE2> AISO2J = 0.50*AOLGBJ # 9.48816E-6;<OLIG_SESQT1> ASQTJ = 1.50*AOLGBJ # 9.48816E-6;<OLIG_PAH1> APAH1J = 1.4286*AOLGAJ # 9.48816E-6;<OLIG_PAH2> APAH2J = 1.4286*AOLGAJ # 9.48816E-6;<OLIG_ALK1> AALK1J = 1.7143*AOLGAJ # 9.48816E-6;<OLIG_ALK2> AALK2J = 1.7143*AOLGAJ # 9.48816E-6;
Aging reactions for primary organic carbon (all mechanisms; previously in CMAQ v5.0.2):
<RPOAGEPI> APOCI + OH = 1.25*APNCOMI + APOCI + OH # 2.5E-12;<RPOAGELI> APNCOMI + OH = OH # 1.0~<HETERO_PNCOMLI>;<RPOAGEPJ> APOCJ + OH = 1.25*APNCOMJ + APOCJ + OH # 2.5E-12;<RPOAGELJ> APNCOMJ + OH = OH # 1.0~<HETERO_PNCOMLJ>;
References: [edit]
Go back to CMAQ v5.1 Release Notes [edit]
CMAQv5.1 ClNO2 chemistry - AMAD
https://intrawiki.epa.gov/amad/index.php/CMAQv5.1_ClNO2_chemistry[12/1/2015 11:15:14 AM]
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CMAQv5.1 ClNO2 chemistry
Contents [hide]
1 ClNO2 chemistry1.1 Brief Description
1.2 Significance and Impact
1.3 Affected files:
1.4 References:
ClNO2 chemistry [edit]
Author/P.O.C.:, Golam Sarwar , National Exposure Research Laboratory, U.S. EPA
Brief Description [edit]
Heterogeneous production of ClNO2 is implemented. Though its production is small, gas-phase ClNO2 chemistry is also included for completeness. CMAQv5.0.2 includes the uptake of N2O5 on fine-mode aerosols to produce HNO3 as the only reaction product using the Davis et al. [2008] parameterization. The ClNO2 chemistry includes the uptake of N2O5 on fine- and coarse-mode aerosols to produce HNO3 and ClNO2 in the presence of particulate chloride. When particulate chloride is not present, it produces only HNO3. Similar to CMAQv5.0.2, it also uses the Davis et al. [2008] parameterization for fine-mode aerosols. However, it uses the Bertram et al. [2009] parameterization for coarse-mode aerosols. The yield of ClNO2 depends on particulate chloride concentration and particle liquid water content and has been parameterized following Bertram and Thornton [2009] and Roberts et al. [2009].
CMAQv5.0.2 includes several options for calculating the heterogeneous uptake of N2O5 on fine-mode aerosols. Another option has been added in CMAQv5.1 for calculating the heterogeneous uptake of N2O5 on fine-mode aerosols using the Bertram et al. [2009] parameterization. It continues to use the Davis et al. [2008] parameterization as the default option.
Significance and Impact [edit]
Ten-day unit tests were performed. The heterogeneous chemistry produces ClNO2 both in winter and summer. However, the production is more pronounced in winter than in summer. In winter, it reduces total nitrate by up to 0.23 ug/m3, increases ozone by up to 0.9 ppbv, and sulfate by up to 0.06 ug/m3 (10-day average). Its impact in summer is smaller.
More detailed results can be found in Sarwar et al. (2012) and Sarwar et al. (2014)
No significant impact on model run time is expected.
Affected files: [edit]
Modified files:
/MECHS/cb05*_ae6_aq/mech*def/MECHS/cb05*_ae6_aq/RXNS_DATA_MODULE.F90/MECHS/cb05*_ae6_aq/RXNS_FUNC_MODULE.F90/MECHS/cb05*_ae6_aq/GC_cb05*_ae6_aq.nml/MECHS/cb05*_ae6_aq/CSQY_DATA_cb05*_ae6_aq/MECHS/saprc07t*_ae6*aq/mech*def/MECHS/saprc07t*_ae6*aq/RXNS_DATA_MODULE.F90
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CMAQv5.1 ClNO2 chemistry - AMAD
https://intrawiki.epa.gov/amad/index.php/CMAQv5.1_ClNO2_chemistry[12/1/2015 11:15:14 AM]
This page was last modified on 25 November 2015, at 19:55. Privacy policy About AMAD Disclaimers
/MECHS/saprc07t*_ae6*aq/RXNS_FUNC_MODULE.F90/MECHS/saprc07t*_ae6*aq/CSQY_DATA_saprc07t*_ae6*aq/aero/aero6/AEROSOL_CHEMISTRY.F/depv/m3dry/m3dry.F/depv/m3dry/DEPVVARS.F
Note that the asterisk symbol denotes a wildcard string and that the saprc07t based mechanisms already had CLNO2 as a species so this update does not alter their GC namelists.
References: [edit]
Bertram, T. H., and J. A. Thornton (2009) Toward a general parameterization of N2O5 reactivity on aqueous particles: The competing effects of particle liquid water, nitrate and chloride, Atmospheric Chemistry & Physics, 9, 8351–8363.
Davis, J. M., P. V. Bhave, and K. M. Foley (2008) Parameterization of N2O5 reaction probabilities on the surface of particles containing ammonium, sulfate, and nitrate, Atmospheric Chemistry & Physics, 8, 5295–5311.
Roberts, J. M., H. D. Osthoff, S. S. Brown, A. R. Ravishankara, D. Coffman, P. Quinn, and T. Bates (2009), Laboratory studies of products of N2O5 uptake on Cl- containing substrates, Geophysical Research Letter, 36, L20808.
Sarwar, G., H. Simon, P. Bhave, G. Yarwood (2012) Examining the impact of heterogeneous nitryl chloride production on air quality across the United States, Atmospheric Chemistry & Physics, 12, 1-19.
Sarwar, G., H. Simon, J. Xing, R. Mathur (2014) Importance of tropospheric ClNO2 chemistry across the Northern Hemisphere, Geophysical Research Letters, 41, 4050-4058.
CMAQv5.1 Halogen chemistry - AMAD
https://intrawiki.epa.gov/amad/index.php/CMAQv5.1_Halogen_chemistry[12/1/2015 11:16:08 AM]
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CMAQv5.1 Halogen chemistry
Contents [hide]
1 Halogen chemistry1.1 Brief Description
1.2 Significance and Impact
1.3 Affected files:
1.4 References:
Halogen chemistry [edit]
Author/P.O.C.:, Golam Sarwar , National Exposure Research Laboratory, U.S. EPA
Brief Description [edit]
Recent studies suggest that halogen chemistry can affect ozone over marine environments. We incorporated a detailed bromine and iodine chemistry into the hemispheric CMAQ model and performed model simulation for summer months without and with the detailed halogen chemistry. Using these results, we developed a condensed halogen chemistry and incorporated it into CMAQv5.1 for calculating halogen mediated ozone loss over marine environments. The condensed halogen chemistry is used in CMAQv5.1 for maintaining computational efficiency.
Significance and Impact [edit]
A month-long tests were performed without and with the condensed halogen chemistry. The halogen chemistry reduces monthly mean ozone by up to 5.0 ppbv over marine environments.
No significant impact on model run time is expected.
Affected files: [edit]
Modified files:
/MECHS/cb05*_ae6_aq/mech*def/MECHS/cb05*_ae6_aq/RXNS_DATA_MODULE.F90/MECHS/cb05*_ae6_aq/RXNS_FUNC_MODULE.F90/MECHS/saprc07t*_ae6*aq/mech*def/MECHS/saprc07t*_ae6*aq/RXNS_DATA_MODULE.F90/MECHS/saprc07t*_ae6*aq/RXNS_FUNC_MODULE.F90/MECHS/racm2_ae6_aq/mech.def/MECHS/racm2_ae6_aq/RXNS_DATA_MODULE.F90/MECHS/racm2_ae6_aq/RXNS_FUNC_MODULE.F90
Note that the asterisk symbol denotes a wildcard string.
References: [edit]
Sarwar, G., B. Gantt, D. Schwede, K. Foley, R. Mathur, and A. Saiz-Lopez: Impact of enhanced ozone deposition and halogen chemistry on tropospheric ozone over the Northern Hemisphere, Environmental Science & Technology, 49(15):9203-9211, (2015).
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CMAQv5.1 Halogen chemistry - AMAD
https://intrawiki.epa.gov/amad/index.php/CMAQv5.1_Halogen_chemistry[12/1/2015 11:16:08 AM]
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CMAQv5.1 Aqueous Chemistry - AMAD
https://intrawiki.epa.gov/amad/index.php/CMAQv5.1_Aqueous_Chemistry[12/1/2015 11:16:38 AM]
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CMAQv5.1 Aqueous Chemistry
Contents [hide]
1 Chemistry updates – Optional aqueous chemistry with kinetic mass transfer and Rosenbrock solver: AQCHEM-KMT
1.1 Brief Description
1.2 Significance and Impact
1.3 Affected files
1.4 Additional options associated with AQCHEM-KMT(I)
1.5 References
Chemistry updates – Optional aqueous chemistry with kinetic mass transfer and Rosenbrock solver: AQCHEM-KMT [edit]
Author/P.O.C.:, Kathleen Fahey , National Exposure Research Laboratory, U.S. EPA
Brief Description [edit]
AQCHEM-KMT: The "KMT" version of AQCHEM includes the treatment of kinetic mass transfer between the gas and aqueous phases (Schwartz, 1986) and the implementation of the Rodas3 solver to simultaneously integrate phase transfer, scavenging, deposition, dissociation, and chemical kinetic processes. The solver and associated files for "AQCHEM-KMT" were generated using the Kinetic PreProcessor (KPP), version 2.2.3 (Damian et al., 2002).
AQCHEM-KMTI: This version of AQCHEM-KMT includes an extension to simulate the aqueous phase formation of SOA from IEPOX, MAE, and HMML in cloud droplets (Pye et al., 2013).
Significance and Impact [edit]
The use of KPP to generate the solver allows for easier expansion of the chemical mechanism, reduces potential for coding errors, and facilitates the testing of different solvers and model assumptions. Relaxing equilibrium assumptions and calculating mass transfer coefficients to describe species transfer between and through the phases allows for a better representation of species affected by mass transfer limitations and provides a linkage between cloud droplet chemistry and cloud microphysical parameters (e.g., cloud droplet size).
Using the standard aqueous phase chemistry mechanism and an assumed droplet diameter of 16 micrometers, monthly average concentrations of most species are not significantly impacted by moving from AQCHEM to AQCHEM-KMT (with January average SO4 concentrations changing less than 0.2 micrograms/m3). However hourly concentrations can vary by more significant amounts (up to 10 micrograms/m3 SO4). The difference in predicted SO4 concentrations between standard AQCHEM and AQCHEM-KMT will vary spatially and temporally depending on cloud presence, SO2 and oxidant concentrations, as well as the assumed size of cloud droplets.
The addition of IEPOX/MPAN chemistry in cloud water (AQCHEM-KMTI) increases SOA from IEPOX/MPAN by ~5-10% in those areas with the highest IEPOX/MPAN SOA concentrations. It slightly improves the model comparison with observed methyltetrols and methylglyceric acid for Research Triangle Park, NC, during June 2013. During the same period, it increased average "cloud" SOA concentrations in the Eastern US at the surface by ~15%.
Model run time impacts are variable, but usually around a 15%-30% increase in CMAQ run time should be
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CMAQv5.1 Aqueous Chemistry - AMAD
https://intrawiki.epa.gov/amad/index.php/CMAQv5.1_Aqueous_Chemistry[12/1/2015 11:16:38 AM]
This page was last modified on 25 November 2015, at 12:18. Privacy policy About AMAD Disclaimers
expected when running with AQCHEM-KMT as opposed to standard AQCHEM.
Affected files [edit]
Modified files:
/cloud/acm_ae6_kmt/*/cloud/acm_ae6i_kmti/*/MECHS/saprc07tic_ae6i_aqkmti/*
Additional options associated with AQCHEM-KMT(I) [edit]
New gas phase mechanism choice for use with AQCHEM-KMTI:
# set Mechanism = saprc07tic_ae6i_aqkmti
This new "mechanism" option requires the addition of the following lines to the build script:
if($Mechanism == "saprc07tic_ae6i_aqkmti") thenset ModGas = gas/ebi_saprc07tic_ae6i_aqendif
Because the only changes in the mechanism directory between saprc07tic_ae6i_aqkmti and saprc07tic_ae6i_aq are minor changes to the GC/AE namelists regarding gas/aerosol to aqueous surrogate names, one can use the same ebi solver as for saprc07tic_ae6i_aq.
Also there are two new cloud chemistry options: AQCHEM-KMT and AQCHEM-KMTI.
# set ModCloud = cloud/acm_ae6_kmt# set ModCloud = cloud/acm_ae6i_kmti
(Note these options are selected in the build script simply by "uncommenting" the preferred option.)
References [edit]
Damian, V., A. Sandu, M. Damian, F. Potra, and G.R. Carmichael, The Kinetic PreProcessor KPP -- A Software Environment for Solving Chemical Kinetics, Computers and Chemical Engineering, 26(11), 1567-1579, 2002.
Schwartz, S.E., Mass transport considerations pertinent to aqueous-phase reactions of gases in liquid water clouds. In Chemistry of multiphase atmospheric systems, NATO ASI Series, G6, 415-471, 1986.
Pye, H.O.T., R.W. Pinder, I.R. Piletic, Y. Xie, S.L. Capps, Y.H. Lin, J.D. Surratt, Z.F. Zhang, A. Gold, D.J. Luecken, W.T. Hutzell, M. Jaoui, J.H. Offenberg, T.E. Kleindienst, M. Lewandowski, E.O. Edney. Epoxide pathways improve model predictions of isoprene markers and reveal key role of acidity in aerosol formation, Environ. Sci. Technol., 47(19), 11056-11064, 2013.
CMAQv5.1 In-line Calculation of Photolysis Rates - AMAD
https://intrawiki.epa.gov/amad/index.php/CMAQv5.1_In-line_Calculation_of_Photolysis_Rates[12/1/2015 11:17:08 AM]
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CMAQv5.1 In-line Calculation of Photolysis Rates
Contents [hide]
1 In-line Photolysis Updates1.1 Brief Description
1.1.1 Cloud Updates
1.1.2 Aerosol Changes
1.2 Changes to Diagnostic Files
1.3 Significance and Impact
1.4 Affected files:
1.5 References:
In-line Photolysis Updates [edit]
Author/P.O.C.:, William T. Hutzell , National Exposure Research Laboratory, U.S. EPA
Brief Description [edit]
Cloud distribution and their optical properties are more consistent clouds described in meteorological input files for CMAQ simulations.
In previous versions of CMAQ, a vertical column could have one uniform cloud layer composed of water droplets with a fixed radius. Relative humidity determined properties of the cloud layer.
Aerosol extinction and scattering are revised regarding spectral dependence, refractive indices and new options for how to calculate their optical properties.Minor changes address the two areas.
Variables are added to diagnostic files to improve interpreting prediction.Source code is restructured to improve its transparency and computation performance.
Cloud Updates [edit]
Clouds and their condensates have vertical distribution and diversity based predictions from the meteorological model (WRF).
Clouds have vertically varying densities of condensed water (hydrometeors)Multiple types of hydrometeors cause scattering and absorption
Liquid Cloud droplets, Ice particles, rain, snowflakes, and graupelScattering and absorption include effects from resolved and sub-grid cloudsResolved clouds based on Hydrometer Concentrations predicted by WRF
3D cloud fractions diagnosed from WRF hydrometeor concentrations if not available in meteorological input filesHydrometer sizes computed based routines taken from WRF version 3.5 and Community Atmosphere Model (CAM) 3.0 modelsCloud layering accounted by simple power law expression (Voulgarakis et al., 2009)
Sub-grid Clouds are based on results from acm_ae6 or acm_ae6_mp cloud modules in CMAQ
cloud fractions and hydrometeor concentrations dependent on acm convective parameterization scheme
Optical Properties account for a greater number and variability in cloud condensates.
Cloud Droplets have variable effective radius
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CMAQv5.1 In-line Calculation of Photolysis Rates - AMAD
https://intrawiki.epa.gov/amad/index.php/CMAQv5.1_In-line_Calculation_of_Photolysis_Rates[12/1/2015 11:17:08 AM]
Diagnosed based on temperature, land use category and snow coverage at the surface
Method adapted from WRF RRTMG radiation moduleHu and Stamnes (1983) parameterization determine extinction and scattering properties
Ice particles have variable effective diameter
values based on air temperature
Method also based on RRTMG radiation module in WRF version 3.5Extinction and scattering properties computed using Fu (1996)
Rain Droplets affect radiation in and below clouds
Optical properties computed with simple expressions from the GSF radiation module in WRF version 3.5 (Chou and Suarez, 1999)
Snow and Graupel effects are based on equivalent concentration of ice particles
Snowflake and graupel effective size determines their ice equivalent concentration
Method adapted from the RRTMG radiation module in WRF version 3.5Effective diameters computed based on concentration assuming an exponential size distribution
Method adapted from CAM version 3
Aerosol Changes [edit]
Refractive Indices now wavelength dependent
Water values from Segelstein (1981)Elemental Carbon (soot values) from three sources
Bond (2012), Bond and Bergstrom (2006) and Chang et al. (1990)OPAC Data base for remaining species
Uses aqueous solute values for sulfate, nitrate, ammonium, and sea salt speciesUses dust values for trace metals, organic carbon, and unidentified species
New runtime option for Mixing Model used to determine optical properties
Uniform Sphere (default option; the preceding environment variables set false or undefined)
Refractive Index is a volume average over aerosol componentsCore-Shell or Stratified Aerosol Structure
Core: elemental (black) carbonShell: uniform mixture of remaining componentsTo use this option, the run-script should set the CORESHELL_OPTICS environment variable
setenv CORESHELL_OPTICS T # Core-Shell or Stratified Sphere using Mie Scattering Theory
Runtime options for how to compute extinction and scattering properties
Core-Shell or Stratified Sphere using Mie Scattering Theory
Setting the environment variable CORESHELL_OPTICS to true requires using a unique solution to Mie Scattering Theory
Fast Optics (default option; the preceding environment variables set false or undefined)
Uses approximations to Mie Scattering Theory for uniform sphereMie Scattering Theory for uniform sphere
To use this option, the run-script should set the MIE_OPTICS environment variable
setenv MIE_OPTICS T # Mie Scattering Theory for uniform sphere
CMAQv5.1 In-line Calculation of Photolysis Rates - AMAD
https://intrawiki.epa.gov/amad/index.php/CMAQv5.1_In-line_Calculation_of_Photolysis_Rates[12/1/2015 11:17:08 AM]
If CORESHELL_OPTICS and MIE_OPTICS equal true and false, respectively, Fast Optics computes optical properties for an aerosol mode when the mode does not contain elemental carbon or when the core has a radius less a one thousandth of the total radius.
Changes to Diagnostic Files [edit]
New outputs describe resolved and sub-grid clouds.
Effective two dimensional fraction and total liquid content over a vertical column as well as total optical depth from clouds.
Three dimensional outputs are supplemented.
Resolved cloud fraction, actinic flux, optical depth, aerosol optical depth, single scattering albedo and asymmetry factor.
Transmission and reflection coefficients (Liou, 1990) are given at the surface and the top of the atmosphere, respectively, averaged over all wavebands.
Both direct and diffuse coefficients.Values from radiative transfer solutions that do and do not include cloud effects.
Significance and Impact [edit]
Preliminary results showed that the bias for ozone increased over the July 2011 while it decreased over January 2011 over the continental US with 12X12 km2 grid cells. For aerosol sulfate, the magnitude of model bias decrease over both simulation periods.
Preliminary results showed that model run times decreased by approximately 10% when using revised photolysis rate calculation for the above periods and model domain. The reductions were gained from two types of changes in the source code. Comparisons between character variables were converted to comparisons between integers. Recalculating data was reduced when variables determining them did not change.
Affected files: [edit]
modified files
phot.FCSQY_DATA.Fopphot.FPHOT_MOD.Fall CSQY_DATA files under the photochemical mechanisms
new files
AERO_PHOTDATA.F calculates aerosol scattering and extinction properties per layer.PHOTOLYSIS_ALBEDO.F calculates surface albedo over domain.CLOUD_OPTICS.F calculates cloud scattering and extinction properties per layer.OMI.dat contains input data describing the total ozone density.PHOT_MET_DATA.F contains routines and data that read and calculate meteorological and physical variables.twoway_rrtmg_aero_optics.F90 calculates aerosol scattering and extinction properties per layer if Mie scattering or Core-Shell mixing model requested at model run-time.PHOT_OPTICS.dat contains input data needed to calculate the solar flux, surface albedo and optical properties of aerosols and clouds.
a new environment variable defines the input file in the CMAQ run script as shown below.
setenv OPTICS_DATA ${NML}/PHOT_OPTICS.dat
CMAQv5.1 In-line Calculation of Photolysis Rates - AMAD
https://intrawiki.epa.gov/amad/index.php/CMAQv5.1_In-line_Calculation_of_Photolysis_Rates[12/1/2015 11:17:08 AM]
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References: [edit]
Fu (1996), An accurate parameterization of the solar radiative properties of cirrus ice suitable for climate models, J. of Climate, vol. 9, pp. 2058-2082.Hong et al. (1998), Implementation of Prognostic Cloud Scheme for a Regional Spectral Model. Monhtly Weather Review, vol. 126, 2621-2639.Hu and Stamnes (1993), An accurate parameterization of the radiative properties of water clouds suitable for use in climate models, J. of Climate, vol. 6, pp. 728-742.Kristjässon, Edwards, and Mitchell (1999), A new parameterization scheme for the optical properties of ice crystals for use in general circulation models of the atmosphere, Phys. Chem. Earth, B24, 231–236.Liou, K.N. (1990), An Introduction to Atmospheric Radiation, Academic Press Inc., New York, 181 p.Randall, D. A., (1995), Parameterizing fractional cloudiness produced by cumulus entrainment. Preprints, Workshop on Cloud Microphysics Parameterizations in Global Atmospheric Circulation Models, Kananaskis, AB, Canada, WMO, 1–16.Segelstein (1981), The Complex Refractive Index of Water, M.S. Thesis, University of Missouri, Kansas City, MO.Voulgarakis, A., Savage, N. H., Wild, O., Carver, G. D., Clemitshaw, K. C., and Pyle, J. A. (2009), Upgrading photolysis in the p-TOMCAT CTM: model evaluation and assessment of the role of clouds, Geosci. Model Dev., 2, 59–72.Wainwright et. al (2014) J. of Appl. Meteo. Climat., vol. 53. 2072-2090.
Return to Changes and New Features in CMAQ v5.1 page.
CMAQv5.1 Sea Spray Aerosol Update - AMAD
https://intrawiki.epa.gov/amad/index.php/CMAQv5.1_Sea_Spray_Aerosol_Update[12/1/2015 11:17:31 AM]
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CMAQv5.1 Sea Spray Aerosol Update
Contents [hide]
1 Title
2 Brief Description
3 Updates to Sea Salt Aerosol Emissions3.1 SSEMIS.F
4 Significance and Impact
5 References
Title [edit]
Author/P.O.C.:, Jesse Bash , National Exposure Research Laboratory, U.S. EPA, Brett Gantt , Office of Air Quality Planning and Standards, U.S. EPA
Brief Description [edit]
Sea spray aerosols (SSAs) impact the particle mass concentration and gas-particle partitioning in coastal environments, with implications for human and ecosystem health. Model evaluations of SSA emissions have mainly focused on the global scale, but regional-scale evaluations are also important due to the localized impact of SSAs on atmospheric chemistry near the coast. In CMAQ v5.1, SSA emissions were updated to enhance the fine-mode size distribution, include sea surface temperature (SST) dependency, and reduce surf-enhanced emissions.
Updates to Sea Salt Aerosol Emissions [edit]
SSEMIS.F [edit]
Updated the size distribution of sea salt aerosol of Gong (2003) to better reflect fine scale aerosol measurements in laboratory and field based studies (de Leeuw et al. 2011).Added a sea surface temperature dependency on water viscosity and its impact on sea salt aerosol emissions (Gantt et al. 2015).Reduced the surf zone emissions to address a systematic overestimate of near shore coarse sea salt aerosol concentrations (Gantt et al. 2015).
Significance and Impact [edit]
These changes were tested for spring and summertime simulations for 2002 and 2010 on the Conterminous 12 kilometer US domain. These sea salt aerosol emission updates led to increases in the fine-mode sodium surface concentrations throughout coastal areas of the continental US, with the largest increases occurring near the southeastern US coast where sea surface temperatures (SSTs) were high. Decreases in the total sodium concentration were predicted for oceanic regions with relatively low SSTs such as the Pacific and northern Atlantic coasts. Comparison of the baseline and revised simulation with sodium observations from the IMPROVE and CSN networks showed that the updated emissions reduced the widespread underprediction of concentrations, especially in the southeastern and mid-Atlantic US. Non-linear responses between changes in total and sea salt PM2.5 concentrations indicated that the impacts of these emissions changes on aerosol chemistry were enhanced in polluted coastal environments. The change in SSA algorithms had increased sodium and nitrate aerosol concentrations at
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CMAQv5.1 Sea Spray Aerosol Update - AMAD
https://intrawiki.epa.gov/amad/index.php/CMAQv5.1_Sea_Spray_Aerosol_Update[12/1/2015 11:17:31 AM]
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most CalNex sites, slightly reducing the underprediction from the baseline simulation (Gantt et al., 2015).
References [edit]
Gantt, B., Kelly, J.T., Bash, J.O., Updating sea spray aerosol emissions in the Community Multiscale Air Quality (CMAQ) model version 5.0.2, Geosci. Model Dev., 8, 3733-3746, doi:10.5194/gmd-8-3733-2015, 2015
Gong, S. L.: A parameterization of sea-salt aerosol source function for sub- and super-micron particles, Global Biogeochem. Cy., 17, 1097, doi:10.1029/2003gb002079, 2003.
de Leeuw, G., Andreas, E. L., Anguelova, M. D., Fairall, C. W., Lewis, E. R., O’Dowd, C., Schulz, M., and Schwartz, S. E.: Production flux of sea spray aerosol, Rev. Geophys., 49, RG2001, doi:10.1029/2010RG000349, 2011.
CMAQv5.1 Biogenic Emissions (BEIS) Update - AMAD
https://intrawiki.epa.gov/amad/index.php/CMAQv5.1_Biogenic_Emissions_(BEIS)_Update[12/1/2015 11:17:56 AM]
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CMAQv5.1 Biogenic Emissions (BEIS) Update
Contents [hide]
1 BEIS 3.61
2 Brief Description
3 Revisions to Biogenic Volatile Carbon Emissions and Vegetation data in CMAQ v5.13.1 Updates to beis3.F
3.2 Development of Updated Vegetation Landuse Data
4 Significance and Impact
5 References
BEIS 3.61 [edit]
Author/P.O.C.:, Jesse Bash , National Exposure Research Laboratory, U.S. EPA, George Pouliot , National Exposure Research Laboratory, U.S. EPA
Brief Description [edit]
Biogenic volatile organic compounds (BVOC) participate in reactions that can lead to secondarily formed ozone and particulate matter (PM) impacting air quality and climate. BVOC emissions are important inputs to chemical transport models applied on local to global scales but considerable uncertainty remains in the representation of canopy parameterizations and emission algorithms from different vegetation species. The Biogenic Emission Inventory System (BEIS) has been used to support both scientific and regulatory model assessments for ozone and PM. This new version of BEIS v3.6.1 which includes updated input vegetation data and canopy model formulation for estimating leaf temperature and vegetation data on estimated BVOC. The Biogenic Emission Landuse Database (BELD) was revised to incorporate land use data from the Moderate Resolution Imaging Spectroradiometer (MODIS) land product and 2006 National Land Cover Database (NLCD) land coverage. Vegetation species data is based on the US Forest Service (USFS) Forest Inventory and Analysis (FIA) version 5.1 for years from 2002 to 2013 and US Department of Agriculture (USDA) 2007 census of agriculture data.
Revisions to Biogenic Volatile Carbon Emissions and Vegetation data in CMAQ v5.1 [edit]
Updates to beis3.F [edit]
Two layer vegetation canopy model
Dynamic sunlight and shaded layers following the PAR attenuation of Weiss and Norman (1985)Integrated the photosynthetic active radiation response function in the canopy model following Niinemets et al. (2010) for both canopy layers.New leaf temperature algorithms
The temperature functions for BVOC emissions used in BEIS and MEGAN were developed from leaf temperature observations taken at the same time as the BVOC flux measurements. WRF does not explicitly estimate leaf temperature observations and the two meter temperature has been used in BEIS while MEGAN uses a multi-layer canopy model with an estimation of the leaf temperature by iteratively solving for the leaf temperature using a leaf energy balance model. The MEGAN model is not compatible with the WRF or MM5 energy balance because the latent and
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CMAQv5.1 Biogenic Emissions (BEIS) Update - AMAD
https://intrawiki.epa.gov/amad/index.php/CMAQv5.1_Biogenic_Emissions_(BEIS)_Update[12/1/2015 11:17:56 AM]
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sensible heat fluxes are taken as free variables and adjusted until a balance in incoming and outgoing energy is achieved. A simple two big leaf (a sun and shade leaf) following the BEIS radiation model was developed to solve for the leaf temperature for sun and shade leaves respectively adapting the energy balance in the Pennman-Montieth approximation from Campbell and Norman (1998) to solve for leaf temperature given the WRF estimated latent heat flux (Bash et al. 2015).
Development of Updated Vegetation Landuse Data [edit]
Updates were made to the Biogenic Emission Landuse Data (BELD v4) and emission factors for herbaceous wetlands to address overestimates of BVOCs at coastal sites and updated land use and vegetation species data originally dating from the 1990s with higher resolution (by aproximately factor of 1000) satellite data and survey observations from 2002-2012. The datasets contributing to BELD v4 are listed below.
Using 2002, 2006, and 2011 National Land Cover Database (NLCD) plant functional types (CONUS) and year specific MODIS plant functional types (global)2001 and 2005 USDA Census of Agriculture dataUSFS Forest Inventory Analysis (FIA) v5.1 data from 2002-2013
NLCD data was further refined by spatially kriging FIA tree species to the respective NLCD plant functional type constrained by the NLCD canopy coverage (Bash et al. 2015).
Significance and Impact [edit]
This update in BEIS 3.6.1 and BELD v4 results in generally higher midday BVOC emissions compared with the previous version of BEIS and subsequently higher secondary organic aerosol concentrations. Baseline and updated BEIS 3.6.1 and BELD 4 emissions estimates were applied in Community Multiscale Air Quality Model (CMAQ) simulations with 4 km grid resolution and evaluated with measurements of isoprene and monoterpenes taken during multiple field campaigns in northern California. The updated canopy model coupled with improved land use and vegetation representation resulted in better agreement between CMAQ isoprene and monoterpene estimates compared with these observations.
References [edit]
Bash, J.O., Baker, K.R., Beaver, M.R., 2015, Evaluation of improved land use and canopy representation in BEIS v3.61 with biogenic VOC measurements in California, Geosci. Model Dev. Discuss. 8, 8117-8154, doi:10.5194/gmdd-8-8117-2015
Campbell, G. S. and Norman, J. M.: An introduction to environmental biophysics, Springer, 5 1998
Niinemets, Ü., Arneth, A., Kuhn, U., Monson, R. K., Peñuelas, J., and Staudt, M.: The emission factor of volatile isoprenoids: stress, acclimation, and developmental responses, Biogeosciences, 7, 2203–2223, doi:10.5194/bg-7-2203-2010, 2010.
Weiss, A. and Norman, J.: Partitioning solar radiation into direct and diffuse, visible and nearinfrared components, Agr. Forest Meteorol., 34, 205–213, 1985.
CMAQv5.1 Windblown Dust Emissions Updates - AMAD
https://intrawiki.epa.gov/amad/index.php/CMAQv5.1_Windblown_Dust_Emissions_Updates[12/1/2015 11:18:19 AM]
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CMAQv5.1 Windblown Dust Emissions Updates
Author/P.O.C.:, Jeff Young , and Hosein Foroutan , National Exposure Research Laboratory, U.S. EPA
Brief Description [edit]
Updates to windblown dust emissions
added land use module to expand options beyond BELD3modified some of the parameterizations to be consistent with the literatureimproved diagnostic file variables descriptionstesting for the CONUS shows sporadic cases where the windblown dust generates excessive PM concentrations (over 3000 μg/m**3) where surface winds exceed 10 m/s, i.e. dust stormswe are working on new parameterizations based on more recent research to address this issue
Significance and Impact [edit]
No anticipated effect on runtime.
Affected files: [edit]
Modified files:
emis/emis/DUST_EMIS.Femis/emis/LUS_DEFN.F (new)emis/emis/tfabove.Femis/emis/tfbelow.F
New required run-script flags:
setenv CTM_WBDUST_BELD BELD3 # Windblown dust setting
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CMAQv5.1 Dry Deposition Updates - AMAD
https://intrawiki.epa.gov/amad/index.php/CMAQv5.1_Dry_Deposition_Updates[12/1/2015 11:18:40 AM]
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CMAQv5.1 Dry Deposition Updates
Author/P.O.C.:, Jesse Bash , National Exposure Research Laboratory, U.S. EPA, Donna Schwede , National Exposure Research Laboratory, U.S. EPA
Revisions were made to the modules in CMAQ relating to dry deposition. The changes include addition of new depositing species, modifications to the deposition velocity of existing species, and restructuring of the code.
Contents [hide]
1 Treatment of organic N species1.1 Organic N Deposition Velocity Surrogate Species
2 Ozone deposition
3 Restructuring of Dry Deposition Modules
4 Significance and Impact
5 References
Treatment of organic N species [edit]
Consistent with the changes in the chemical mechanisms (Chemical mechanism updates), additional organic N species have been added to the deposition modules. Prior to CMAQv5.1, organic N was modeled as a single species - e.g. NTR (CB05) or RNO3 (SAPRC07). In CMAQv5.1, organic N species are treated more explicitly but are still lumped to reduce model runtime (Pye et al.,2015). Since the organic N species represent a range of species, a representative compound was selected for the calculation of the diffusivity and LeBas molar volume and the specification of the Henry's Law constant for each compound. The full list of available surrogate species can be found in DEPVVARS.F and the corresponding properties for each species can now be found in ASX_DATA_MOD.F. The organic N species are shown in the table below.
Organic N Deposition Velocity Surrogate Species [edit]
New Species
Description Representative Species Diffusivity(cm2/s)
LeBas Molar
Volume (cm3/mol)
Henry's Law Surrogate
NTRALKMonofunctional alkylnitrate
2-butylnitrate 0.0688 133.0 NTR_ALK
NTROH Hydroxynitrate 2-nitrooxy-1-butanol 0.0665 140.4 NTR_OH
NTRPXMultifunctional hydroperoxide nitrate
2-nitrooxybutylperoxide
0.0646 147.8 HYDROXY_NITRATES
NTRM Isoprene nitrateZ-1,4-Isoprene nitrate
0.0609 156.1 HYDROXY_NITRATES
PPNPeroxypropionyl nitrate
Peroxypropionyl nitrate
0.0631 118.2 PPN
PROPNN Propanone nitrate3-nitrooxy-2-butanone
0.0677 133.0 PROPNN
PAN Peroxyaceylnitrate Peroxyaceylnitrate 0.0687 91.0 PAN
MPANPeroxyaceylnitrate from
Peroxymethacryloyl nitrate
0.0580 133.0 MPAN
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CMAQv5.1 Dry Deposition Updates - AMAD
https://intrawiki.epa.gov/amad/index.php/CMAQv5.1_Dry_Deposition_Updates[12/1/2015 11:18:40 AM]
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methacrolein
ISOPNN Isoprene dinitrate3-methyl-2,4-nitroxy-1,3-butanediol
0.0457 206.8 ISOPNN
MTNO3Monoterpene nitrate
C10-nitrate-diol (MW=231 g/mol)
0.0453 251.2 MTNO3
Ozone deposition [edit]
Enhanced deposition of O3 over oceans was added to account for the influence of iodide
In conjunction with changes made to the chemistry module to account for halogen species (CMAQv5.1 Halogen chemistry), the deposition velocity of O3 over oceans was updated to include the additional sink due to interaction with iodide in the seawater. Iodide concentrations are estimated based on sea-surface temperature (Sarwar et al., 2015). The effect of this change was to increase deposition and decrease air concentrations of ozone.
Ozone deposition to vegetation surfaces was revised.
Wet cuticular resistance was updated to follow Altimir et al. (2006) and dry cuticular resistance was parameterized following Wesely (1989). Cuticular resistance was scaled between dry and wet values to account for physisorbed H2O on the cuticular surfaces (Altimir et al., 2006).
Restructuring of Dry Deposition Modules [edit]
Dry deposition and vertical diffusion code was restructured to include a common data module (ASX_DATA_MOD.F). This was used to remove redundant calculations, computations, and reading of input data as well as creating a central location in the code where updates to input data and common environment variables can be made. This update reduces the complexity and redundancy of the code and reduces the effort in maintaining and updating the processes contained in this code.
Significance and Impact [edit]
The updates to the organic nitrogen chemistry and dry deposition code reduce a systematic underprediction of organic nitrogen deposition which can make substantial contributions to total nitrogen deposition in many ecosystems.
The updates to ozone deposition to oceans and vegetation include processes that were previously missing in early versions of CMAQ and reduce the model over estimates of background ozone.
References [edit]
Altimir, N., Kolari, P., Tuovinen, J.-P., Vesala, T., Bäck, J., Suni, T., Kulmala, M., and Hari, P., 2006. Foliage surface ozone deposition: a role for surface moisture?, Biogeosciences, 3, 209-228, doi:10.5194/bg-3-209-2006.
Pye, H. O. T., D. J. Luecken, L. Xu, C. M. Boyd, N. L. Ng, K. Baker, B. A. Ayres, J. O. Bash, K. Baumann, W. P. L. Carter, E. Edgerton, J. L. Fry, W. T. Hutzell, D. Schwede, P. B. Shepson, 2015. Modeling the current and future role of particulate organic nitrates in the southeastern United States, Environmental Science & Technology, DOI: 10.1021/acs.est.5b03738.
Sarwar, G., Gantt, B., Schwede, D., Foley, K., Mathur, R., Saiz-Lopez, A., 2015. Impact of Enhanced Ozone Deposition and Halogen Chemistry on Tropospheric Ozone over the Northern Hemisphere. Environmental Science & Technology 49, 9203-9211.
Wesely, M. L., 1989. Parameterization of surface resistances to gaseous dry deposition in regional-scale numerical models, Atmospheric Environment, 23, 1293–1304.
CMAQv5.1 Dry Deposition Updates - AMAD
https://intrawiki.epa.gov/amad/index.php/CMAQv5.1_Dry_Deposition_Updates[12/1/2015 11:18:40 AM]
CMAQv5.1 VOC Emission Updates - AMAD
https://intrawiki.epa.gov/amad/index.php/CMAQv5.1_VOC_Emission_Updates[12/1/2015 11:19:47 AM]
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CMAQv5.1 VOC Emission Updates
Contents [hide]
1 Summary of VOC Emission Updates
2 Special Note on Naphthalene naming in CB05/SAPRC07T/RACM2
3 CB05 (Carbon Bond Mechanism) backward compatibility
4 SAPRC07 backward compatability
Summary of VOC Emission Updates [edit]
Updates to chemical mechanisms and Secondary Organic Aerosol Modules require additional emission species.
VOC Emission Species that are created with an emission processor such as SMOKE can be classified into 4 categories:
Mechanism Species: These lumped compounds or single compounds are integral to the chemical mechanism and play a role in the formation of other species
SOA Tracer Species: These species are "double counted" in the mechanism and in the SOA module. An SOA tracer species is used by the CMAQ model only in the SOA module and in transport
Toxic Tracer Species: These species are optional since they are not part of the chemical mechanism but are included for transport. A species may be both a toxic tracer and an SOA tracer.
QA species: a species output by the emission processor for Quality Assurance. CMAQ does not read these species. These species may represent additional mass from the TOG profile that is not identified or may be a count of inventory VOC to track the change in VOC when doing speciation.
For the Carbon Bond Mechanism, a list of VOC species names in CMAQ 5.0.2 and CMAQ 5.1 is provided as a reference: File:CMAQ5.1 Release Notes VOC Species list for CB05 mechanisms.pdf
For CMAQ 5.1, SOAALK is a lumped SOA tracer species for all three mechanisms: CB05, SAPRC07, RACM2. SOAALK is a precursor to alkane SOA and is a subset of ALK4 and ALK5 in saprc07 and part of PAR in cb05. These species include C6 and larger cyclic compounds, C8 and larger linear or branched. For SOA purposes, it is treated as a weighted sum relative to dodecane. A Complete list of individual compounds in SOAALK is included here. File:CMAQ5.1 Release Notes SOAALK.xlsx
Naphthalene is roughly half of the gas-phase PAHs in the inventory. In older versions of CMAQ, it was part of XYL and PAR (CB05) and ARO2 (SAPRC07). Since it is part of the gas-phase chemistry it has been removed from XYL and ARO2 to become an explicit mechanism species. This results in the creation of XYLMN for CB05 and ARO2MN for SAPRC07.
In the Carbon Bond 5 Mechanism, Naphthalene has 10 carbons and prior to CMAQ version 5.1, it was split as follows: 1 XYL (8 carbons) + 2 PAR (2 carbons).
Special Note on Naphthalene naming in CB05/SAPRC07T/RACM2 [edit]
There can be some confusion regarding the species name for Naphthalene. We have elected the following convention for CB05/SAPRC07T/RACM2: NAPH refers to Naphthalene that is part of the VOC/TOG speciation NAPHTHALENE refers to the Naphthalene as estimated in the HAPS part of the NEI.
CB05 (Carbon Bond Mechanism) backward compatibility [edit]
If you have an emission files without XYLMN, SOAALK, and NAPH, you can estimate these as follows: These estimates are approximate and are based on the 2011 NEIv1. Use at your own discretion:
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CMAQv5.1 VOC Emission Updates - AMAD
https://intrawiki.epa.gov/amad/index.php/CMAQv5.1_VOC_Emission_Updates[12/1/2015 11:19:47 AM]
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NAPH (moles) = 0.002 * XYL (moles) XYLMN (moles) = 0.998 * XYL (moles) PAR(new)(moles) = PAR (moles) -0.00001*NAPH(moles) SOAALK (moles) = 0.108*PAR (moles)
SAPRC07 backward compatability [edit]
If you have an emission files without ARO2MN, SOAALK, and NAPH, you can estimate these as follows: These estimates are approximate. Use at your own discretion:
NAPH (moles) = 0.04 * ARO2 (moles) ARO2MN (moles) = 0.96 * ARO2 (moles) SOAALK (moles) = 0.1 ALK4 + 0.7 ALK5 (moles)
In the event that you do not have ARO2MN and SOAALK, for an interim fix, use the following in you GC.nml:
instead of
'SPC:MOLWT:EMIS_SUR:EMIS_FAC:ICBC_SUR:ICBC_FAC:DEPV_SUR:DEPV_FAC:SCAV_SUR:SCAV_FAC:G2AE_SUR:G2AQ_SUR:TRNS:DDEP:WDEP:CONC',
'ARO2MN:118.72:ARO2MN:1.0:::::O-XYLENE:1.0:::Yes::Yes:Yes','NAPHTHAL:128.2:NAPH:1:::::O-XYLENE:1:::Yes:::Yes',
use
'SPC:MOLWT:EMIS_SUR:EMIS_FAC:ICBC_SUR:ICBC_FAC:DEPV_SUR:DEPV_FAC:SCAV_SUR:SCAV_FAC:G2AE_SUR:G2AQ_SUR:TRNS:DDEP:WDEP:CONC',
'ARO2MN:118.72:ARO2:1.0:::::O-XYLENE:1.0:::Yes::Yes:Yes','NAPHTHAL:128.2::1:::::O-XYLENE:1:::Yes:::Yes',
These approaches may have a minor effect on gas-phase chemistry and lead to slightly different aerosol estimates.
CMAQv5.1 WRF-CMAQ Two-way Updates - AMAD
https://intrawiki.epa.gov/amad/index.php/CMAQv5.1_WRF-CMAQ_Two-way_Updates[12/1/2015 11:21:35 AM]
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CMAQv5.1 WRF-CMAQ Two-way Updates
Contents [hide]
1 Two-Way Update1.1 Brief Description
1.2 Significance and Impact
1.3 Affected files:
1.4 References:
Two-Way Update [edit]
Author/P.O.C.:, David Wong , National Exposure Research Laboratory, EPA
Brief Description [edit]
Significance and Impact [edit]
Affected files: [edit]
Modified files:
Specific changes:
In CMAQ 5.1, AE species AALKJ was replaced by AALK1J and AALK2J, so water insoluble (J mode) is computed as:
mass_wi (j mode) = AALK1J + AALK2J + AXYL1J + AXYL2J + AXYL3J + ATOL1J + ATOL2J + ATOL3J + ABNZ1J + ABNZ2J + ABNZ3J + AOLGAJ + APOCJ + ATRP1J + ATRP2J + AISO1J + AISO2J + AISO3J + ASQTJ + AOLGBJ + AOTHRJ + APNCOMJ + AFEJ + AALJ + ASIJ + ATIJ + AMNJ
References: [edit]
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CMAQv5.1 Structure Updates - AMAD
https://intrawiki.epa.gov/amad/index.php/CMAQv5.1_Structure_Updates[12/1/2015 11:21:51 AM]
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CMAQv5.1 Structure Updates
Library changes [edit]
PARIO and STENEX libraries are now contained as part of the CCTM code and compiled along with the CMAQ-CCTM.
Module name changes [edit]
Cloud modules: The duplicate mention of 'cloud' has been removed and the cloud modules are now:
acm_ae5acm_ae6_mp
Photolysis modules: The duplicate mention of 'phot' has been removed and the phot modules are now:
inlinetable
Gas modules: The gas solver modules have been updated consistent with the new mechanism updates
smvgearros3ebi_cb05e51_ae6_aqebi_cb05tucl_ae6_aqebi_cb05tump_ae6_aqebi_racm2_ae6_aqebi_saprc07tb_ae6_aqebi_saprc07tc_ae6_aqebi_saprc07tic_ae6i_aq
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CMAQv5.1 Readme file - AMAD
https://intrawiki.epa.gov/amad/index.php/CMAQv5.1_Readme_file[12/1/2015 11:22:13 AM]
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CMAQv5.1 Readme file
Release Date: November 2015
Contents [hide]
1 Overview
2 Build Instructions2.1 Install the CMAQv5.1 source codes and scripts
2.2 Configure and source config.cmaq
2.3 Install test data
2.4 Install required external libraries2.4.1 netCDF
2.4.2 I/O API
2.4.3 mpich
2.5 Build bldmake utility
2.6 Build CMAQ executables
3 Run Instructions3.1 General Instructions
3.2 ICON
3.3 BCON
3.4 CCTM
3.5 Other details
4 Testing Procedures
5 References
6 Contact
Overview [edit]
This README file outlines the steps necessary to build and run the CMAQ version 5.1 (CMAQv5.1) release. The build and run scripts that are included in the tar files are set up to compile and run on Linux (see Testing Notes). To run CMAQv5.1 on another hardware platform, the C-shell scripts can be adapted for other Unix implementations.
The CMAQv5.1 release is available to the community accompanied by example scripts that invoke a specific configuration of the model. This configuration has been used by U.S. EPA in unit tests, system tests, and for model evaluation prior to the release of the model. There are other features and options within the CMAQ modeling system in this release that have not yet been fully tested, evaluated or documented. Feedback from the community on experiences using the CMAQ modeling system is welcome and can be provided via email to the contacts listed below.
The CMAQv5.1 distribution package includes the base model package with all programs required for building and running CMAQ.
Base Model
CMAQv5.1.23Nov2015.tar.gz - gzipped tar file containing source code for models, tools, and libraries, and C-Shell scripts to build and execute CMAQv5.1.
NOTE: You must have I/O API version 3.1 and netCDF
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CMAQv5.1 Readme file - AMAD
https://intrawiki.epa.gov/amad/index.php/CMAQv5.1_Readme_file[12/1/2015 11:22:13 AM]
Build Instructions [edit]
The following outlines a sequence of steps to build the base CMAQ model.
Install the CMAQv5.1 source codes and scripts [edit]
In a working directory, gunzip and untar the model distribution tar file, CMAQv5.1.23Nov2015.tar.gz. This will produce the following subdirectories:
CMAQv5.1/ models/ scripts/
Configure and source config.cmaq [edit]
Edit the file CMAQv5.1/scripts/config.cmaq to set the environment variable for M3HOME, and to set up your computer system information, including compilers and compiler flags. Environment variables M3MODEL and M3LIB are automatically set in the config.cmaq file. Use the following command to use the environment variables in the config file to set up the needed environment for building and running CMAQ.
source $M3HOME/scripts/config.cmaq
Install test data [edit]
cd to $M3HOME and gunzip and untar the data tar file, DATA.CMAQv5.1.23Nov2015.tar.gz. This will produce the following subdirectories:
data/ bcon/ cctm/ <<<<<<< empty, to be filled by the user crop/ dust/ emis/ icon/ jproc/ <<<<<<< empty lightning/ mcip/ ocean/ procan/ raw/ phot/
Install required external libraries [edit]
When you source the config.cmaq script the directory $M3HOME/lib ($M3LIB) will be created.
netCDF [edit]
The CMAQ build scripts require the netCDF library and include files in the $M3LIB path as $M3LIB/netcdf. If netCDF is installed elsewhere on your system, create a symbolic link in $M3LIB/netcdf to the existing netCDF.
Example:
cd $M3LIB ln -s /usr/local/lib/x86_64/ifc-13.1/netcdf-4.3.0 netcdf
CMAQv5.1 Readme file - AMAD
https://intrawiki.epa.gov/amad/index.php/CMAQv5.1_Readme_file[12/1/2015 11:22:13 AM]
I/O API [edit]
CMAQv5.1 requires I/O API version 3.1, download and install this library on your system following the instructions provided by the I/O API web site (http://cmascenter.org/ioapi/ ). The CMAQ build scripts look for the I/O API library in the $M3LIB path as $M3LIB/ioapi_3.1. If I/O API is installed elsewhere on your system, create a symbolic link in $M3LIB/ioapi_3.1.
Example to link for I/O API version 3.1: cd $M3LIB/ioapi_3.1 ln -s /usr/local/lib/x86_64/ifc-13.1/ioapi_3.1/Linux2_x86_64ifort . ln -s /usr/local/lib/x86_64/ifc-13.1/ioapi_3.1/ioapi .
mpich [edit]
To run CMAQv5.1 across multiple processors, the "mpich" library and include files are required to build CMAQ. CMAQv5.1 has been successfully built and run with mvapich1, mvapich2, intel_mpi, and openmpi. The CMAQ build scripts look for the mpich library and include files in the $M3LIB path as $M3LIB/mpich. If mpich is installed elsewhere, create a symbolic link in $M3LIB/mpich.
Example:
cd $M3LIB ln -s /usr/local/lib/x86_64/ifc-13.1/mpich mpich
Build bldmake utility [edit]
Create bldmake, the tool required to build the executables for the CMAQ, model and supporting software and tools.
cd $M3HOME/scripts/build bldit.bldmake
Note: Utility bldmake will be installed under $M3LIB
Build CMAQ executables [edit]
Create the model executables: The initial conditions (ICs) preprocessor ICON and boundary conditions (BCs) preprocessor BCON need to be compiled and run separately to generate ICs/BCs from profile data or to generate ICs/BCs for a nested domain. Follow these steps to build the CMAQ executables for the test simulation:
cd $M3HOME/scripts/icon ./bldit.icon |& tee bldit.icon.profile.log cd $M3HOME/scripts/bcon ./bldit.bcon |& tee bldit.bcon.profile.log cd $M3HOME/scripts/cctm ./bldit.cctm |& tee bldit.cctm.log
Run Instructions [edit]
General Instructions [edit]
The CMAQv5.1 distribution package includes a full set of test input data needed to run the model for one day. The general approach for running CMAQ includes these steps, in this order:
CMAQv5.1 Readme file - AMAD
https://intrawiki.epa.gov/amad/index.php/CMAQv5.1_Readme_file[12/1/2015 11:22:13 AM]
These steps assume that the user has available WRF meteorology and SMOKE emissions data.
1. Run MCIP to prepare the CMAQ-ready meteorological data from the WRF output2. Run ICON and BCON to create initial and boundary conditions input data3. Run the CCTM to estimate air quality fields
Although MCIP meteorology data are provided with the CMAQv5.1 test data, MCIP4.3 code and scripts are packaged in the CMAQv5.1 distribution. Users can compile and run MCIP to process WRF meteorology data for input to CMAQ and SMOKE.
ICON [edit]
For the CMAQ test case, start with ICON (cd to $M3HOME/scripts/icon). Run the script "run.icon" to create CMAQ-ready initial conditions (ICs) file. These data files will be written to the output directory defined in the ICON run script ($M3DATA/icon). This script will produce profile-based ICs for a 12 km CCTM simulation.
Note: It's always a good idea to capture in a log file the text written to standard out when running these models. In each "run" script, near the top, is a suggested method (e.g., for ICON):
run.icon >&! icon.log &
Check the ICON log file to ensure complete and correct execution without errors.
BCON [edit]
After running ICON, change directories to $M3HOME/scripts/bcon and run the command:
run.bcon >&! bcon.log &
to create a BC file for CMAQ. The default BCON run script also produces the profile-based BC dataset for a 12 km CCTM simulation. BCON may also be configured to produce boundary conditions for a nested simulation using output concentrations from the CCTM. See the CMAQv5x Operational Guidance Document for a discussion on creating inputs for nested simulations.
CCTM [edit]
Next run the CCTM executable. Change directories to $M3HOME/scripts/cctm and run the command:
run.cctm >&! cctm.log &
By default, the CCTM runscript is set up for parallel processing. Users will likely need to configure the script for the processor configuration needed to submit parallel processing jobs on their systems.
Following completion of the CCTM run, you should have a complete collection of datasets which you can compare with the distribution datasets in DATA_REF.CMAQv5.1.23Nov2015.tar.gz. Unless you modify the run scripts, the output data from all the models will be output to the following paths:
$M3DATA/ bcon/ cctm/ icon/
Other details [edit]
You can check CMAQ output file headers (and data) using the netCDF utility ncdump.
CMAQv5.1 Readme file - AMAD
https://intrawiki.epa.gov/amad/index.php/CMAQv5.1_Readme_file[12/1/2015 11:22:13 AM]
The GRIDDESC file written by MCIP contains horizontal projection and grid domain definitions that are required input for many CMAQ models. The CMAQ run scripts include an environment variable that points to the GRIDDESC file.The horizontal grid definition can be set to window from the met and emissions input files. However, the window must be a "proper subset" (i.e., a subset from the interior of the domain and not including boundaries). Note: The domains represented by the met and emissions data must be the same.Running CCTM for a windowed domain or a higher resolution nested domain from larger or coarser met and emissions datasets requires creating initial and boundary data for the target domain.
Testing Procedures [edit]
The CMAS Center conducted two sets of tests on the CMAQv5.1 release package. All tests used the EPA benchmark data that are distributed with the model. The compiler tests ran the default benchmark configuration with different compilers and MPI configurations. The configuration tests used the Portland Group 15.7 OpenMPI compiler to generate executables that exercise different scientific configurations of the release software.
Table 1. CMAQv5.1 compilation testing manifest
Scenario Compiler netCDF I/O API MPI_YN
(#P) MPI Benchmark
Timing(HH:MM:SS)
Notes
Gfortran Serial
Gfortran version 4.8.1
4.1.13.1 (Nov 2015)
N N/A 7:35:30
Gfortran MVAPICH2
Gfortran version 4.8.1
4.1.13.1 (Nov 2015)
Y (16)mvapich2-1.7
0:42:40
Intel SerialIntel Fortran version 16.0.0
4.1.13.1 (Nov 2015)
N N/A 5:10:16
Intel OpenMPI
Intel Fortran version 16.0.0
4.1.13.1 (Nov 2015)
Y (16)openMPI-1.4.2
Intel MVAPICH2
Intel Fortran version 16.0.0
4.1.13.1 (Nov 2015)
Y (16)mvapich2-1.7
Portland Serial
PG Fortran version 15.7
4.1.13.1 (Nov 2015)
N N/A 6:26:31
Portland OpenMPI
PG Fortran version 15.7
4.1.13.1 (Nov 2015)
Y (16)openMPI-1.4.2
0:36:16
Portland MVAPICH2
PG Fortran version 15.7
4.1.13.1 (Nov 2015)
Y (16)mvapich2-1.7
0:36:16
Table 2. CMAQv5.1 configuration testing manifestScenario Description Mechanism Notes
Benchmark Case
Online emissions processing, inline photolysis, lightning NOx, windblown dust, surface HONO, bidirectional NH3
cb05e51_ae6_aq
MultipollutantSame as Benchmark case with MP mechanism enabled
cb05mp51_ae6_aq
Edits to MP species namelist files for benchmark case emissions species
CMAQv5.1 Readme file - AMAD
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Bidirectional Mercury
Same as Multipollutant with Hg BiDi activated cb05mp51_ae6_aqset CTM_HGBIDI = Y
Process Analysis
Benchmark case with IPR and IRR ros3
Switch to Rosenbrock solver because EBI solver not supported by PA module
MOSAICBenchmark case with MOSAIC and additional stomatal flux files activated
cb05e51_ae6_aq
New Mechanism Test
Benchmark case with toluene and chlorine chemistry
cb05tucl_ae6_aq
Turned off NH3 Bidi and all diagnostic output files
References [edit]
Contact [edit]
Shawn Roselle and Jeff Young , National Exposure Research Laboratory, U.S. EPA
CMAQv5.1 Two-way model release notes - AMAD
https://intrawiki.epa.gov/amad/index.php/CMAQv5.1_Two-way_model_release_notes[12/1/2015 11:22:33 AM]
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CMAQv5.1 Two-way model release notes
Contents [hide]
1 Constructing WRF-CMAQ Two-way Coupled Model with WRF 3.7 and CMAQ 5.1
2 Overview2.1 Download WRF 3.7 and unzip it
2.2 Go through regular building CMAQ model process. Make sure bldit have:
2.3 Download twoway.tar.gz and unzip it. A twoway directory is formed and move it inside WRFV37 as well.
2.4 Go into directory WRFV37 and execute the following command:
2.5 Compile the twoway model by typing "compile em_real >& mylog".
Constructing WRF-CMAQ Two-way Coupled Model with WRF 3.7 and CMAQ 5.1 [edit]
Overview [edit]
Procedure to construct a WRF-CMAQ Two-way Coupled model (in this version external libraries se_snl and pario are no longer needed since they have been incorporated into CMAQ 5.1) .
Download WRF 3.7 and unzip it [edit]
(recommend command: tar xfz the_zip_file)
At the end of this step, you will see a new directory WRFV3 and rename it to WRFV37. Configure WRF by typing configure (this creates a configure.wrf file) If you have never done WRF configure before, here are some guidelines:
if the configure script does not find the NETCDF path, follow the prompt to enter the explicit NETCDF include path and library pathchoose the appropriate supported platform since CMAQ does not support OpenMP, DO NOT choose smpar or dm_sm option.in the compile for nesting section, choose the default value)
Go through regular building CMAQ model process. Make sure bldit have: [edit]
"set MakeFileOnly" line uncomment out"set build_twoway" line uncomment out
After running the blidit script, rename BLD_* as cmaq and move it into WRFV37 directory.
Download twoway.tar.gz and unzip it. A twoway directory is formed and move it inside WRFV37 as well. [edit]
Go into directory WRFV37 and execute the following command: [edit]
twoway/assemble
This command will update all necessary files in WRF and CMAQ to create the twoway model. You can find the original files inside twoway/misc/orig directory.
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CMAQv5.1 Two-way model release notes - AMAD
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Compile the twoway model by typing "compile em_real >& mylog". [edit]
If compilation is done successfully, you can find main/wrf.exe file.
Cb05e51 ae6 v5.1 mech.def - AMAD
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Cb05e51 ae6 v5.1 mech.def
Information is taken directly from the mech.def file. cb05e51 and cb05mp51 are identical gas-phase chemical mechanisms.
Fall-off/pressure dependent reaction rate constants ([M] equals air number density):
For rate constants with ko, kinf, n, F values: k = [ k0[M]/(1+k0[M]/kinf)]FG, where G=1/[1+(log(k0[M]/kinf)/n)-2)]For rate constants with k1, k2: k = k1 + k2 [M]For rate constants with k0, k2, k3: k = k0 + k3[M]/(1+k3[M]/k2)For rate constants with k1, k2, k3: k = k1 + k2[M] + k3
For rate constants with the form A/<PHOT>, k equals A times the photolysis rates, PHOT.
For rate constants with the form A~<HETERO>, k equals A times the heterogeneous rate constant, HETERO.
For rate constants with the form A*K<RCONST>, k equals A times the previously defined rate constant, RCONST.
Units of rate constants give reactions rates in units of molecules cm-3 s-1. Note that T equals air temperature in degrees K in the below table.
Check the species table for the reactants and products used the below reactions.
Label Reaction Rate Const Notes Reference
<R1> NO2 = NO + O 1.0/<NO2_IUPAC10>
<R2>O + O2 + M = O3 + M
6.0E-34*(T/300)(-2.4)
<R3> O3 + NO = NO2 3.0E-12*exp(-1500.0/T)
<R4> O + NO2 = NO 5.6E-12*exp(180.0/T)
<R5> O + NO2 = NO3k0=2.5E-31*(T/300)(-1.8), kinf=2.2E-11*(T/300)(-0.7), F=0.6, n=1
<R6> O + NO = NO2 k0=9.0E-32*(T/300)(-1.5), kinf=3.0E-11, F=0.6, n=1
<R7> NO2 + O3 = NO3 1.2E-13*exp(-2450/T)
<R8> O3 = O 1.0/<O3_O3P_IUPAC10>
<R9> O3 = O1D 1.0/<O3_O1D_IUPAC10>
<R10> O1D + M = O + M 2.1E-11*exp(102./T)
<R11>O1D + H2O = 2.000*OH
2.2E-10
<R12> O3 + OH = HO2 1.7E-12*exp(-940/T)
<R13> O3 + HO2 = OH 1.0E-14*exp(-490/T)
<R14> NO3 = NO2 + O 1.0/<NO3NO2_06>
<R15> NO3 = NO 1.0/<NO3NO_06>
<R16>NO3 + NO = 2.000*NO2
1.5E-11*exp(170/T)
<R17>NO3 + NO2 = NO + NO2
4.5E-14*exp(-1260/T)
<R18>NO3 + NO2 = N2O5
k0=2.0E-30*(T/300)(-4.4), kinf=1.4E-12*(T/300)(-0.7), F=0.6, n=1
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Cb05e51 ae6 v5.1 mech.def - AMAD
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<R19>N2O5 + H2O = 2.000*HNO3
1.0E-22
<R20>N2O5 + H2O + H2O = 2.000*HNO3
0.0
<R21>N2O5 = NO3 + NO2
k0=1.0E-03*(T/300)(-3.5)*exp(-11000/T), kinf=9.7E + 14*(T/300)(0.1)*exp(-11080/T), F=0.45, n=1.0
<R22>NO + NO + O2 = 2.000*NO2
3.3E-39*exp(530/T)
<R23>NO + NO2 + H2O = 2.000*HONO
5.0E-40
<R24>NO + OH = HONO
k0=7.0E-31*(T/300)(-2.6), kinf=3.6E-11*(T/300)(-0.1), F=0.6, n=1
<R25>HONO = NO + OH
1.0/<HONO_IUPAC10>
<R26>OH + HONO = NO2
1.8E-11*exp(-390/T)
<R27>HONO + HONO = NO + NO2
1.0E-20
<R28>NO2 + OH = HNO3
k0=3.2E-30*(T/300)(-4.5), kinf=3.0E-11, F=0.41, n=1.24
<R29>OH + HNO3 = NO3
k0=2.4E-14*exp(460/T), k2=2.7E-17*exp(2199/T), k3=6.5E-34*exp(1335/T)
<R30>HO2 + NO = OH + NO2
3.5E-12*exp(250/T)
<R30a>NO + HO2 = HNO3
k1=6.095e-14*(T/300)(-1.0)*exp(270.0/T), k2=6.857e-34*(T/300)(1.0)*exp(270.0/T), k3=-5.968e-14*exp(270.0/T)
<R31>HO2 + NO2 = PNA
k0=1.8E-31*(T/300)(-3.2), kinf=4.7E-12, F=0.6, n=1
<R32>PNA = HO2 + NO2
k0=4.1E-5*exp(-10650/T), kinf=4.8E15*exp(-11170/T), F=0.6, n=1
<R33> OH + PNA = NO2 1.3E-12*exp(380/T)
<R34>HO2 + HO2 = H2O2
k1=2.3E-13*exp(600/T), k2=1.7E-33*exp(1000/T)
<R35>HO2 + HO2 + H2O = H2O2
k1=3.22E-34*exp(2800/T), k2=2.38E-54*exp(3200/T)
<R36>H2O2 = 2.000*OH
1.0/<H2O2_IUPAC10>
<R37>OH + H2O2 = HO2
2.9E-12*exp(-160/T)
Cb05e51 ae6 v5.1 mech.def - AMAD
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<R38>O1D + H2 = OH + HO2
1.1E-10
<R39> OH + H2 = HO2 5.5E-12*exp(-2000./T)
<R40> OH + O = HO2 2.2E-11*exp(120./T)
<R41> OH + OH = O 4.2E-12*exp(-240/T)
<R42> OH + OH = H2O2 k0=6.9E-31*(T/300)(-1.0), kinf=2.6E-11, F=0.6, n=1
<R43> OH + HO2 = 4.8E-11*exp(250./T)
<R44> HO2 + O = OH 3.0E-11*exp(200./T)
<R45>H2O2 + O = OH + HO2
1.4E-12*exp(-2000./T)
<R46> NO3 + O = NO2 1.0E-11
<R47>NO3 + OH = HO2 + NO2
2.2E-11
<R48>NO3 + HO2 = HNO3
3.5E-12
<R49> NO3 + O3 = NO2 1.0E-17
<R50>NO3 + NO3 = 2.000*NO2
8.5E-13*exp(-2450./T)
<R51>
PNA = 0.610*HO2 + 0.610*NO2 + 0.390*OH + 0.390*NO3
1.0/<PNA_IUPAC10>
<R52>HNO3 = OH + NO2
1.0/<HNO3_IUPAC10>
<R53>N2O5 = NO2 + NO3
1.0/<N2O5_IUPAC10>
<R54> XO2 + NO = NO2 2.6E-12*exp(365/T)
<R55>XO2N + NO = 0.5*NTROH + 0.5*NTRALK
2.6E-12*exp(365/T)
50% alkylnitrate; 50% hydroxynitrate
<R56>XO2 + HO2 = ROOH
7.5E-13*exp(700/T)
<R57>XO2N + HO2 = ROOH
7.5E-13*exp(700/T)
<R58> XO2 + XO2 = 6.8E-14
<R59> XO2N + XO2N = 6.8E-14
<R60> XO2 + XO2N = 6.8E-14
<R63>
ROOH + OH = XO2 + 0.500*ALD2 + 0.500*ALDX
3.01E-12*exp(190/T)
<R64>
ROOH = OH + HO2 + 0.500*ALD2 + 0.500*ALDX
1.0/<MEPX_IUPAC10>
ISOPX + OH =
Cb05e51 ae6 v5.1 mech.def - AMAD
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<R64a>
0.904*IEPOX + 0.933*OH + 0.067*ISOPO2 + 0.029*IOLE + 0.029*ALDX
2.23E-11*exp(372/T)
<R64b>IEPOX + OH = IEPXO2
5.78E-11*exp(-400/T)
<R64c>
IEPXO2 + HO2 = 0.275*ALD2 + 0.275*MGLY + 1.125*OH + 0.825*HO2 + 0.650*FORM + 0.074*FACD + 0.251*CO + 2.45*PAR
7.43E-13*exp(700/T)
<R64d>
IEPXO2 + NO = 0.275*ALD2 + 0.275*MGLY + 0.125*OH + 0.825*HO2 + 0.65*FORM + NO2 + 0.251*CO + 2.45*PAR
2.39E-12*exp(365/T)
<R64e>
IEPXO2 + C2O3 = 0.22*ALD2 + 0.22*MGLY + 0.1*OH + 0.66*HO2 + 0.52*FORM + 0.2*CO + 1.96*PAR + 0.8*MEO2 + 0.2*AACD
8.90E-13*exp(800/T)
<R65> OH + CO = HO2 k1=1.44E-13, k2=3.43E-33*exp(-0.0/T)
<R66>OH + CH4 = MEO2
2.45E-12*exp(-1775/T)
<R67>MEO2 + NO = FORM + HO2 + NO2
2.8E-12*exp(300/T)
<R68>MEO2 + HO2 = MEPX
4.1E-13*exp(750/T)
<R69>
MEO2 + MEO2 = 1.370*FORM + 0.740*HO2 + 0.630*MEOH
9.5E-14*exp(390/T)
<R70>
MEPX + OH = 0.700*MEO2 + 0.300*XO2 + 0.300*HO2
3.8E-12*exp(200/T)
<R71>MEPX = FORM + HO2 + OH
1.0/<MEPX_IUPAC10>
MEOH + OH =
Cb05e51 ae6 v5.1 mech.def - AMAD
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<R72> FORM + HO2
7.3E-12*exp(-620/T)
<R73>FORM + OH = HO2 + CO
9.0E-12
<R74>FORM = 2.000*HO2 + CO
1.0/<FORM_R_IUPAC10>
<R75> FORM = CO 1.0/<FORM_M_IUPAC10>
<R76>FORM + O = OH + HO2 + CO
3.4E-11*exp(-1600/T)
<R77>FORM + NO3 = HNO3 + HO2 + CO
5.8E-16
<R78>FORM + HO2 = HCO3
9.7E-15*exp(625/T)
<R79>HCO3 = FORM + HO2
2.4E + 12*exp(-7000/T)
<R80>HCO3 + NO = FACD + NO2 + HO2
5.6E-12
<R81>HCO3 + HO2 = MEPX
5.6E-15*exp(2300/T)
<R82>FACD + OH = HO2
4.0E-13
<R83>ALD2 + O = C2O3 + OH
1.8E-11*exp(-1100/T)
<R84>ALD2 + OH = C2O3
5.6E-12*exp(270/T)
<R85>ALD2 + NO3 = C2O3 + HNO3
1.4E-12*exp(-1900/T)
<R86>ALD2 = MEO2 + CO + HO2
1.0/<ALD2_R_IUPAC10>
<R87>C2O3 + NO = MEO2 + NO2
8.1E-12*exp(270/T)
<R88>C2O3 + NO2 = PAN
k0=2.7E-28*(T/300)(-7.1), kinf=1.2E-11*(T/300)(-0.9), F=0.3, n=1.41
added N=1.41
IUPAC
<R89>PAN = C2O3 + NO2
k0=4.9E-3*exp(-12100/T), kinf=5.4E16*exp(-13830/T), F=0.3, n=1.41
added N=1.41
<R90>
PAN = 0.6*NO2 + 0.6*C2O3 + 0.4*NO3 + 0.4*MEO2
1.0/<PAN_IUPAC10>
added 40% yield of MEO2 and NO3
<R91>
C2O3 + HO2 = 0.410*PACD + 0.150*AACD + 0.440*OH + 0.440*MEO2 + 0.150*O3
4.3E-13*exp(1040/T)
<R92>
C2O3 + MEO2 = 0.900*MEO2 + 0.900*HO2 + (500/T)
Cb05e51 ae6 v5.1 mech.def - AMAD
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FORM + 0.100*AACD
2.0E-12*exp
<R93>C2O3 + XO2 = 0.900*MEO2 + 0.100*AACD
4.4E-13*exp(1070/T)
<R94>C2O3 + C2O3 = 2.000*MEO2
2.9E-12*exp(500/T)
<R95>PACD + OH = C2O3
4.0E-13*exp(200/T)
<R96>PACD = MEO2 + OH
1.0/<PACD_CB05>
<R97>AACD + OH = MEO2
4.0E-13*exp(200/T)
<R98>ALDX + O = CXO3 + OH
1.3E-11*exp(-870/T)
<R99>ALDX + OH = CXO3
5.1E-12*exp(405/T)
<R100>ALDX + NO3 = CXO3 + HNO3
6.5E-15
<R101>ALDX = MEO2 + CO + HO2
1.0/<ALDX_R_IUPAC10>
<R102>CXO3 + NO = ALD2 + NO2 + HO2 + XO2
6.7E-12*exp(340/T)
<R103>CXO3 + NO2 = PANX
k0=2.7E-28*(T/300)(-7.1), kinf=1.2E-11*(T/300)(-0.9), F=0.3, n=1.41
added N=1.41
<R104>PANX = CXO3 + NO2
k0=1.7E-3*exp(-11280/T), kinf=8.3E16*exp(-13940/T), F=0.36, n=1
set equal to PPN
<R105>
PANX = 0.6*CXO3 + 0.6*NO2 + 0.4*NO3 + 0.4*ALD2 + 0.4*HO2 + 0.4*XO2
1.0/<PAN_IUPAC10>added 40% other products
<R106>PANX + OH = ALD2 + NO2
3.0E-13
<R107>
CXO3 + HO2 = 0.410*PACD + 0.150*AACD + 0.440*OH + 0.440*XO2 + 0.150*O3
4.3E-13*exp(1040/T)
<R108>
CXO3 + MEO2 = 0.900*ALD2 + 0.900*XO2 + HO2 + 0.100*AACD + 0.100*FORM
2.0E-12*exp(500/T)
Cb05e51 ae6 v5.1 mech.def - AMAD
https://intrawiki.epa.gov/amad/index.php/Cb05e51_ae6_v5.1_mech.def[12/1/2015 11:23:06 AM]
<R109>CXO3 + XO2 = 0.900*ALD2 + 0.100*AACD
4.4E-13*exp(1070./T)
<R110>
CXO3 + CXO3 = 2.000*ALD2 + 2.000*XO2 + 2.000*HO2
2.9E-12*exp(500/T)
<R111>CXO3 + C2O3 = MEO2 + XO2 + HO2 + ALD2
2.9E-12*exp(500/T)
<R112>
PAR + OH = 0.870*XO2 + 0.130*XO2N + 0.110*HO2 + 0.060*ALD2-0.110*PAR + 0.760*ROR + 0.050*ALDX
8.1E-13
<R113>
ROR = 0.960*XO2 + 0.600*ALD2 + 0.940*HO2-2.100*PAR + 0.040*XO2N + 0.020*ROR + 0.500*ALDX
1.E + 15*exp(-8000./T)
<R114> ROR = HO2 1.6E + 3
<R115>ROR + NO2 = NTRALK
1.5E-11
<R116>
O + OLE = 0.200*ALD2 + 0.300*ALDX + 0.300*HO2 + 0.200*XO2 + 0.200*CO + 0.200*FORM + 0.010*XO2N + 0.200*PAR + 0.100*OH
1.E-11*exp(-280./T)
<R117>
OH + OLE = 0.800*FORM + 0.330*ALD2 + 0.620*ALDX + 0.800*XO2 + 0.950*HO2-0.700*PAR
3.2E-11
<R118>
O3 + OLE = 0.180*ALD2 + 0.740*FORM + 0.320*ALDX + 0.220*XO2 + 0.100*OH + 0.330*CO + 0.440*HO2-1.000*PAR
6.5E-15*exp(-1900./T)
Cb05e51 ae6 v5.1 mech.def - AMAD
https://intrawiki.epa.gov/amad/index.php/Cb05e51_ae6_v5.1_mech.def[12/1/2015 11:23:06 AM]
<R119>
NO3 + OLE = NO2 + FORM + 0.910*XO2 + 0.090*XO2N + 0.560*ALDX + 0.350*ALD2-1.000*PAR
7.0E-13*exp(-2160./T)
<R120>
O + ETH = FORM + 1.700*HO2 + CO + 0.700*XO2 + 0.300*OH
1.04E-11*exp(-792/T)
<R121>
OH + ETH = XO2 + 1.560*FORM + 0.220*ALDX + HO2
k0=1.0E-28*(T/300)(-0.8), kinf=8.8E-12, F=0.6, n=1
<R122>
O3 + ETH = FORM + 0.630*CO + 0.130*HO2 + 0.130*OH + 0.370*FACD
1.2E-14*exp(-2630/T)
<R123>NO3 + ETH = NO2 + XO2 + 2.0*FORM
3.3E-12*exp(-2880./T)
<R124>
IOLE + O = 1.240*ALD2 + 0.660*ALDX + 0.100*HO2 + 0.100*XO2 + 0.100*CO + 0.100*PAR
2.3E-11
<R125>
IOLE + OH = 1.300*ALD2 + 0.700*ALDX + HO2 + XO2
1.0E-11*exp(550./T)
<R126>
IOLE + O3 = 0.650*ALD2 + 0.350*ALDX + 0.250*FORM + 0.250*CO + 0.500*O + 0.500*OH + 0.500*HO2
8.4E-15*exp(-1100./T)
<R127>
IOLE + NO3 = 1.180*ALD2 + 0.640*ALDX + HO2 + NO2
9.6E-13*exp(-270./T)
<R128>
TOL + OH = 0.28*HO2 + 0.1*XO2 + 0.18*CRES + 0.65*TO2 + 0.072*OH + 1.0*TOLRO2
1.8E-12*exp(355/T)
Cb05e51 ae6 v5.1 mech.def - AMAD
https://intrawiki.epa.gov/amad/index.php/Cb05e51_ae6_v5.1_mech.def[12/1/2015 11:23:06 AM]
<R129>
TO2 + NO = 0.86*NO2 + 1.2*HO2 + 0.86*OPEN + 0.14*NTROH + 0.52*MGLY + 0.336*FORM + 0.336*CO
2.70E-12*exp(360/T)
<R130> TO2 + HO2 = 1.90E-13*exp(1300/T)
<R131>
OH + CRES = 0.06*CRO + 0.12*XO2 + 1.12*HO2 + 0.13*OPEN + 0.732*CAT1 + 0.06*CO + 0.06*XO2N + 0.06*FORM
1.70E-12*exp(950/T)
<R132>
CRES + NO3 = 0.3*CRO + HNO3 + 0.6*XO2 + 0.36*HO2 + 0.48*ALDX + 0.24*FORM + 0.24*MGLY + 0.12*OPEN + 0.1*XO2N + 0.24*CO
1.4E-11
<R133>CRO + NO2 = CRON
2.1E-12
<R134>CRO + HO2 = CRES
5.5E-12
<R135>CRON + OH = CRNO
1.53E-12
<R136>CRON + NO3 = CRNO + HNO3
3.8E-12
<R137>CRNO + NO2 = 2*NTROH
2.1E-12
<R138>CRNO + O3 = CRN2
2.86E-13
<R139>CRN2 + NO = CRNO + NO2
2.54E-12*exp(360/T)
<R140>CRN2 + HO2 = CRPX
2.4E-13*exp(1300/T)
<R141>CRPX = CRNO + OH
0.01/<NO2_IUPAC10>
<R142>CRPX + OH = CRN2
1.9E-12*exp(190/T)
<R143>OPEN = OPO3 + HO2 + CO
0.04/<NO2_IUPAC10>
<R144>OPEN + OH = 0.6*OPO3 + 0.4*CAO2
4.4E-11
Cb05e51 ae6 v5.1 mech.def - AMAD
https://intrawiki.epa.gov/amad/index.php/Cb05e51_ae6_v5.1_mech.def[12/1/2015 11:23:06 AM]
<R145>
OPEN + O3 = 0.03*ALDX + 0.62*OPO3 + 0.7*FORM + 0.03*XO2 + 0.69*CO + 0.08*OH + 0.76*HO2 + 0.2*MGLY
5.4E-17*exp(-500./T)
<R146>OPEN + NO3 = OPO3 + HNO3
3.8E-12
<R147>CAT1 + OH = CAO2
7.0E-11
<R148>CAT1 + NO3 = CRO + HNO3
1.7E-10
<R149>
CAO2 + NO = 0.86*NO2 + 1.2*HO2 + 0.344*FORM + 0.344*CO + 0.14*NTROH
2.54E-12*exp(360./T)
<R150> CAO2 + HO2 = 2.40E-13*exp(1300./T)
<R151>OPO3 + NO = NO2 + XO2 + HO2 + ALDX
1.1E-11
<R152>OPO3 + NO2 = OPAN
1.1E-11
<R153>OPAN = OPO3 + NO2
1.0E-4
<R154a>
OH + XYLMN = 0.700*HO2 + 0.500*XO2 + 0.200*CRES + 0.800*MGLY + 1.100*PAR + 0.300*TO2 + 1.0*XYLRO2
1.7E-11*exp(116./T)
xylene model species without naphthalene
<R154b>
OH + NAPH = 0.700*HO2 + 0.500*XO2 + 0.200*CRES + 0.800*MGLY + 1.100*PAR + 0.300*TO2 + 1.0*PAHRO2
1.7E-11*exp(116./T)same products and rate as XYL
<R155>OH + MGLY = XO2 + C2O3
1.8E-11
<R156>MGLY = C2O3 + HO2 + CO
1.0/<MGLY_IUPAC10>
<R157>
O + ISOP = 0.750*ISPD + 0.500*FORM + 0.250*XO2 + 3.6E-11
Cb05e51 ae6 v5.1 mech.def - AMAD
https://intrawiki.epa.gov/amad/index.php/Cb05e51_ae6_v5.1_mech.def[12/1/2015 11:23:06 AM]
0.250*HO2 + 0.250*CXO3 + 0.250*PAR
<R158>ISOP + OH = ISOPO2 + ISOPRXN
2.70E-11*exp(390/T)
<R158a>
ISOPO2 + NO = 0.1*NTRM + 0.9*NO2 + 0.673*FORM + 0.9*ISPD + 0.9*HO2
2.39E-12*exp(365/T)NTRM is specific to biogenics
<R158b>
ISOPO2 + C2O3 = 0.598*FORM + 1.0*ISPD + 0.8*HO2 + 0.8*MEO2 + 0.2*AACD
1.00E + 0*K<R58>
<R158c>ISOPO2 + HO2 = 1.00*ISOPX
7.43E-13*exp(700/T)
<R159>
O3 + ISOP = 0.650*ISPD + 0.600*FORM + 0.200*XO2 + 0.066*HO2 + 0.266*OH + 0.200*MACO3 + 0.150*ALDX + 0.350*PAR + 0.066*CO
7.86E-15*exp(-1912/T)
<R160>
NO3 + ISOP = 0.200*ISPD + 0.800*NTRM + XO2 + 0.800*HO2 + 0.200*NO2 + 0.800*ALDX + ISOPRXN + 2.400*PAR
3.03E-12*exp(-448/T)
<R161>
OH + ISPD = 1.565*PAR + 0.167*FORM + 0.713*XO2 + 0.503*HO2 + 0.334*CO + 0.168*MGLY + 0.252*ALD2 + 0.330*C2O3 + 0.130*MACO3 + 0.120*ALDX
3.36E-11
O3 + ISPD = 0.114*C2O3 + 0.150*FORM + 0.850*MGLY + 0.154*HO2 +
Cb05e51 ae6 v5.1 mech.def - AMAD
https://intrawiki.epa.gov/amad/index.php/Cb05e51_ae6_v5.1_mech.def[12/1/2015 11:23:06 AM]
<R162> 0.268*OH + 0.064*XO2 + 0.020*ALD2 + 0.360*PAR + 0.225*CO
7.1E-18
<R163>
NO3 + ISPD = 0.357*ALDX + 0.282*FORM + 1.282*PAR + 0.925*HO2 + 0.643*CO + 0.850*NTRI + 0.075*MACO3 + 0.075*XO2 + 0.150*HNO3
1.0E-15
<R164>
ISPD = 0.333*CO + 0.067*ALD2 + 0.900*FORM + 0.832*PAR + 0.700*XO2 + 1.033*HO2 + 0.700*MACO3 + 0.267*C2O3
0.0036/<ACRO_09>
<R165>
TERP + O = 0.150*ALDX + 5.12*PAR + TRPRXN
3.6E-11
<R166>
TERP + OH = 0.750*HO2 + 1.250*XO2 + 0.250*XO2T + 0.280*FORM + 1.66*PAR + 0.470*ALDX + TRPRXN
1.5E-11*exp(449./T)
<R166a>XO2T + NO = NTRM
2.6E-12*exp(365/T) XO2T instead of XO2
<R166b>XO2T + HO2 = ROOH
7.5E-13*exp(700/T)
<R166c> XO2T + XO2T = 6.8E-14
<R166d> XO2 + XO2T = 6.8E-14
<R167>
TERP + O3 = 0.570*OH + 0.070*HO2 + 0.760*XO2 + 0.180*XO2T + 0.240*FORM + 0.001*CO + 7.000*PAR + 0.210*ALDX + 0.390*CXO3 + TRPRXN
1.2E-15*exp(-821./T)
TERP + NO3 = 0.470*NO2 +
Cb05e51 ae6 v5.1 mech.def - AMAD
https://intrawiki.epa.gov/amad/index.php/Cb05e51_ae6_v5.1_mech.def[12/1/2015 11:23:06 AM]
<R168>
0.280*HO2 + 1.030*XO2 + 0.250*XO2T + 0.470*ALDX + 0.530*NTRM + TRPRXN
3.7E-12*exp(175./T)
<R169>SO2 + OH = SULF + HO2 + SULRXN
k0=3.3E-31*(T/300)(-4.3), kinf=1.6E-12*(T/300)(0.0), F=0.6, n=1
<R170>
OH + ETOH = HO2 + 0.950*ALD2 + 0.010*ALDX + 0.080*FORM + 0.050*XO2
6.9E-12*exp(-230/T)
<R171>
OH + ETHA = 0.991*ALD2 + 0.991*XO2 + 0.009*XO2N + HO2
8.7E-12*exp(-1070/T)
<R172>
NO2 + ISOP = 0.200*ISPD + 0.800*NTROH + XO2 + 0.800*HO2 + 0.200*NO + 0.800*ALDX + 2.400*PAR
1.5E-19
<CL1> CL2 = 2.000*CL 1.0/<CL2_IUPAC04>
<CL2> HOCL = OH + CL 1.0/<HOCL_IUPAC04>
<CL3> CL + O3 = CLO 2.3E-11*exp(-200/T)
<CL4>CLO + CLO = 0.300*CL2 + 1.400*CL
1.63E-14
<CL5>CLO + NO = CL + NO2
6.4E-12*exp(290/T)
<CL6>CLO + HO2 = HOCL
2.7E-12*exp(220/T)
<CL7>OH + FMCL = CL + CO
5.0E-13
<CL8>FMCL = CL + CO + HO2
1.0/<FMCL_IUPAC04>
<CL9>CL + CH4 = HCL + MEO2
6.6E-12*exp(-1240/T)
<CL10>
CL + PAR = HCL + 0.870*XO2 + 0.130*XO2N + 0.110*HO2 + 0.060*ALD2-0.110*PAR + 0.760*ROR + 0.050*ALDX
5.0E-11
CL + ETHA =
Cb05e51 ae6 v5.1 mech.def - AMAD
https://intrawiki.epa.gov/amad/index.php/Cb05e51_ae6_v5.1_mech.def[12/1/2015 11:23:06 AM]
<CL11>
HCL + 0.991*ALD2 + 0.991*XO2 + 0.009*XO2N + HO2
8.3-11*exp(-100/T)
<CL12>
CL + ETH = FMCL + 2.000*XO2 + 1.000*HO2 + 1.000*FORM
1.07E-10
<CL13>
CL + OLE = FMCL + 0.330*ALD2 + 0.670*ALDX + 2.000*XO2 + 1.000*HO2-1.000*PAR
2.5E-10
<CL14>
CL + IOLE = 0.300*HCL + 0.700*FMCL + 0.450*ALD2 + 0.550*ALDX + 0.300*OLE + 0.300*PAR + 1.700*XO2 + 1.000*HO2
3.5E-10
<CL15>
CL + ISOP = 0.15*HCL + 1.000*XO2 + 1.000*HO2 + 0.850*FMCL + 1.000*ISPD
4.3E-10
<CL16>
CL + FORM = HCL + 1.000*HO2 + 1.000*CO
8.2E-11*exp(-34/T)
<CL17>CL + ALD2 = HCL + 1.000*C2O3
7.9E-11
<CL18>CL + ALDX = HCL + 1.000*CXO3
1.3E-10
<CL19>
CL + MEOH = HCL + 1.000*HO2 + 1.000*FORM
5.5E-11
<CL20>
CL + ETOH = HCL + 1.000*HO2 + 1.000*ALD2
8.2E-11*exp(45/T)
<CL21> HCL + OH = CL6.58E-13*(T/300)(1.16)*exp(58/T)
<CL22>
CL + TOL = HCL + 0.88*XO2 + 0.88*HO2 +
6.1E-11
Cb05e51 ae6 v5.1 mech.def - AMAD
https://intrawiki.epa.gov/amad/index.php/Cb05e51_ae6_v5.1_mech.def[12/1/2015 11:23:06 AM]
0.12*XO2N
<CL23a>
CL + XYLMN = HCL + 0.84*XO2 + 0.84*HO2 + 0.16*XO2N
1.2E-10
<CL23b>
CL + NAPH = HCL + 0.84*XO2 + 0.84*HO2 + 0.16*XO2N
1.2E-10
<CL24>CL + NO2 = CLNO2
k0=1.80E-31*(T/300)(-2.00), kinf=1.00E-10*(T/300)(-1.00), F=0.60, n=1.0
<CL25>CLNO2 = CL + NO2
1.0/<CLNO2>
<SA01>TOLRO2 + NO = NO + TOLNRXN
2.70e-12*exp(360/T)
<SA02>TOLRO2 + HO2 = HO2 + TOLHRXN
1.90e-13*exp(1300/T)
<SA03>XYLRO2 + NO = NO + XYLNRXN
2.70e-12*exp(360/T)
<SA04>XYLRO2 + HO2 = HO2 + XYLHRXN
1.90e-13*exp(1300/T)
<SA05>BENZENE + OH = OH + 1.0*BENZRO2
2.47e-12*exp(-206/T)
<SA06>BENZRO2 + NO = NO + BNZNRXN
2.70e-12*exp(360/T)
<SA07>BENZRO2 + HO2 = HO2 + BNZHRXN
1.90e-13*exp(1300/T)
<SA08>SESQ + O3 = O3 + SESQRXN
1.16E-14
<SA09>SESQ + OH = OH + SESQRXN
1.97E-10
<SA10>SESQ + NO3 = NO3 + SESQRXN
1.90E-11
<SA11>PAHRO2 + NO = NO + PAHNRXN
2.70e-12*exp(360/T)
<SA12>PAHRO2 + HO2 = HO2 + PAHHRXN
1.90e-13*exp(1300/T)
<SA13>SOAALK + OH = OH + 0.47*ALKRXN
2.70e-12*exp(374/T)
<R63M>MACO3 + NO = FORM + NO2 + MEO2
6.7E-12*exp(340/T)
Cb05e51 ae6 v5.1 mech.def - AMAD
https://intrawiki.epa.gov/amad/index.php/Cb05e51_ae6_v5.1_mech.def[12/1/2015 11:23:06 AM]
<R64M>MACO3 + NO2 = MAPAN
1.21E-11*(T/300)(-1.07)*exp(-0/T)
<R65M>MAPAN = MACO3 + NO2
1.6E + 16*exp(-13486/T)
<R66M>
MAPAN = 0.6*MACO3 + 0.6*NO2 + 0.4*NO3 + 0.4*FORM + 0.4*C2O3
1.0/<PAN_IUPAC10>
<R67M>MAPAN + OH = ALD2 + CO + NO2
2.90e-11
<R68M>
MACO3 + HO2 = 0.15*C2O3 + 0.44*FORM + 0.29*MEO2 + 0.29*CO + 0.44*OH + 0.15*AACD + 0.15*O3 + 0.41*PACD
5.2E-13*exp(980/T)
<R69M>
MACO3 + MEO2 = 1.9*FORM + 0.9*HO2 + 0.3*C2O3 + 0.6*MEO2 + 0.1*AACD
2.0E-12*exp(500/T)
<R70M>
MACO3 + XO2 = ALD2 + 0.3*C2O3 + 0.9*FORM + 0.6*MEO2 + 0.6*CO + 0.1*AACD
4.4E-13*exp(1070./T)
<R71M>
MACO3 + CXO3 = ALD2 + XO2 + HO2 + FORM + 0.35*C2O3 + 0.65*CO
2.9E-12*exp(500/T)
<R72M>
MACO3 + C2O3 = 1.65*MEO2 + FORM + 0.35*C2O3 + 0.65*CO
2.9E-12*exp(500/T)
<N08>NTRALK + OH = NALKO2
1.29e-12
<N08b>
NALKO2 + NO = 1.30*NO2 + 0.15*NTRCN + 0.55*NTRCNOH
2.7e-12*exp(360/T)
<N08c>NALKO2 + HO2 = NTRPX
2.05e-13*exp(1300/T)
NTROH + OH =
Cb05e51 ae6 v5.1 mech.def - AMAD
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<N09> NOHO2
7.26E-12
<N09b>
NOHO2 + NO = 1.22*NO2 + 0.53*NTRCN + 0.25*NTRCNOH
2.7e-12*exp(360/T)
<N09c>NOHO2 + HO2 = NTRPX
2.05e-13*exp(1300/T)
<N10>NTRCN + OH = NCNO2
1.1e-12
<N10b>
NCNO2 + NO = 1.53*NO2 + 0.21*NTRCN + 0.26*NTRCNOH
2.7e-12*exp(360/T)
<N10c>NCNO2 + HO2 = NTRPX
2.05e-13*exp(1300/T)
<N11>NTRCNOH + OH = NCNOHO2
5.7e-12
<N11b>
NCNOHO2 + NO = 1.24*NO2 + 0.59*NTRCNOH + 0.17*NTRCN
2.7e-12*exp(360/T)
<N11c>NCNOHO2 + HO2 = NTRPX
2.05e-13*exp(1300/T)
<N14>NTRPX + OH = NTRCN + OH
6.0E-12
<N15>NTRM + OH = NTRMO2
3.3e-11
<N15b>
NTRMO2 + NO = 0.87*NO2 + 1.15*NTRI + 0.68*HO2 + 0.55*FORM + 0.15*ALD2 + 0.43*PAR
2.7e-12*exp(360/T)
<N15c>NTRMO2 + HO2 = NTRI
2.05e-13*exp(1300/T)
<N16>NTRI + OH = NTRIO2
2.32e-12
<N16b>NTRIO2 + NO = 1.40*NO2 + 0.60*NTRI
2.7e-12*exp(360/T)
<N16c>NTRIO2 + HO2 = NTRI
2.05e-13*exp(1300/T)
<N17>NTRM = NO2 + HO2 + 1.0*ALD2 + 1.0*IOLE
1.0/<NTR_IUPAC10>
<N18b>
NTRI = NO2 + HO2 + 0.330*FORM + 0.330*ALD2 + 0.330*ALDX-0.660*PAR
1.0/<NOA_14>
Cb05e51 ae6 v5.1 mech.def - AMAD
https://intrawiki.epa.gov/amad/index.php/Cb05e51_ae6_v5.1_mech.def[12/1/2015 11:23:06 AM]
<N19>
NTRALK = NO2 + HO2 + 0.330*FORM + 0.330*ALD2 + 0.330*ALDX-0.660*PAR
1.0/<NTR_IUPAC10>
<N20>
NTROH = NO2 + HO2 + 0.330*FORM + 0.330*ALD2 + 0.330*ALDX-0.660*PAR
1.0/<NTR_IUPAC10>
<N21>
NTRCN = NO2 + HO2 + 0.330*FORM + 0.330*ALD2 + 0.330*ALDX-0.660*PAR
1.0/<NBO_14>
<N22>
NTRCNOH = NO2 + HO2 + 0.330*FORM + 0.330*ALD2 + 0.330*ALDX-0.660*PAR
1.0/<NBO_14>
<N25>NTRPX = NO2 + HO2 + 1.0*ROOH
2.0/<NTR_IUPAC10>
<HET_NT1> NTRALK = HNO3 1.0~<HETERO_NTR2>
<HET_NT2> NTROH = HNO3 1.0~<HETERO_NTR2>
<HET_NT3> NTRCN = HNO3 1.0~<HETERO_NTR2>
<HET_NT4>NTRCNOH = HNO3
1.0~<HETERO_NTR2>
<HET_NT5> NTRPX = HNO3 1.0~<HETERO_NTR2>
<HET_NT6> NTRM = HNO3 1.0~<HETERO_NTR2>
<HET_NT7> NTRI = HNO3 1.0~<HETERO_NTR2>
<HET_N2O5IJ>N2O5 = HNO3 + H2NO3PIJ
1.0~<HETERO_N2O5IJ>
<HET_N2O5K>N2O5 = HNO3 + H2NO3PK
1.0~<HETERO_N2O5K>
<HET_H2NO3PIJA>H2NO3PIJ = HNO3
1.0~<HETERO_H2NO3PAIJ>
<HET_H2NO3PKA>H2NO3PK = HNO3
1.0~<HETERO_H2NO3PAK>
<HET_H2NO3PIB>H2NO3PIJ + ACLI = CLNO2
1.0~<HETERO_H2NO3PBIJ>
<HET_H2NO3PJB>H2NO3PIJ + ACLJ = CLNO2
1.0~<HETERO_H2NO3PBIJ>
<HET_H2NO3PKB>H2NO3PK + ACLK = CLNO2
1.0~<HETERO_H2NO3PBK>
<HET_N02>NO2 = 0.5*HONO + 0.5*HNO3
1.0~<HETERO_NO2>
Set to zero if
Cb05e51 ae6 v5.1 mech.def - AMAD
https://intrawiki.epa.gov/amad/index.php/Cb05e51_ae6_v5.1_mech.def[12/1/2015 11:23:06 AM]
<HAL_Ozone> O3 =min(1.0E-40*exp(78.4256*P)+4.0582E-9*exp(5.8212*P), 2.4E-06)
sun is below the horizon and if surface does not include sea or surf zones; P equals air pressure in atmospheres
CMAQv5.1_Halogen_chemistry
<HET_IEPOX> IEPOX = AISO3J 1.0~<HETERO_IEPOX>
<OLIG_XYLENE1>AXYL1J = 1.1428*AOLGAJ
9.48816E-6
<OLIG_XYLENE2>AXYL2J = 1.1428*AOLGAJ
9.48816E-6
<OLIG_TOLUENE1>ATOL1J = 1.0000*AOLGAJ
9.48816E-6
<OLIG_TOLUENE2>ATOL2J = 1.0000*AOLGAJ
9.48816E-6
<OLIG_BENZENE1>ABNZ1J = 0.85714*AOLGAJ
9.48816E-6
<OLIG_BENZENE2>ABNZ2J = 0.85714*AOLGAJ
9.48816E-6
<OLIG_TERPENE1>ATRP1J = 1.0000*AOLGBJ
9.48816E-6
<OLIG_TERPENE2>ATRP2J = 1.0000*AOLGBJ
9.48816E-6
<OLIG_ISOPRENE1>AISO1J = 0.50*AOLGBJ
9.48816E-6
<OLIG_ISOPRENE2>AISO2J = 0.50*AOLGBJ
9.48816E-6
<OLIG_SESQT1>ASQTJ = 1.50*AOLGBJ
9.48816E-6
<OLIG_PAH1>APAH1J = 1.4286*AOLGAJ
9.48816E-6
<OLIG_PAH2>APAH2J = 1.4286*AOLGAJ
9.48816E-6
<OLIG_ALK1>AALK1J = 1.7143*AOLGAJ
9.48816E-6
<OLIG_ALK2>AALK2J = 1.7143*AOLGAJ
9.48816E-6
<RPOAGEPI>APOCI + OH = 1.25*APNCOMI + APOCI + OH
2.5E-12
<RPOAGELI>APNCOMI + OH = OH
1.0~<HETERO_PNCOMLI>
<RPOAGEPJ>APOCJ + OH = 1.25*APNCOMJ + APOCJ + OH
2.5E-12
<RPOAGELJ>APNCOMJ + OH 1.0~
Cb05e51 ae6 v5.1 mech.def - AMAD
https://intrawiki.epa.gov/amad/index.php/Cb05e51_ae6_v5.1_mech.def[12/1/2015 11:23:06 AM]
= OH <HETERO_PNCOMLJ>
<T01>FORM_PRIMARY + OH = OH
9.0E-12tracer for emitted HCHO
<T02>FORM_PRIMARY + NO3 = NO3
5.8E-16
<T03>FORM_PRIMARY + O = O
3.4E-11*exp(-1600/T)
<T04>FORM_PRIMARY =
1.0/<FORM_R_IUPAC10>
<T05>FORM_PRIMARY =
1.0/<FORM_M_IUPAC10>
<TCL1>FORM_PRIMARY + CL = CL
8.2E-11*exp(-34/T)
<T06>ALD2_PRIMARY + OH = OH 5.6E-12*exp(270/T)
tracer for emitted acetaldehyde
<T07>ALD2_PRIMARY + NO3 = NO3
1.4E-12*exp(-1900/T)
<T08>ALD2_PRIMARY + O = O
1.8E-11*exp(-1100/T)
<T09>ALD2_PRIMARY =
1.0/<ALD2_R_IUPAC10>
<TCL2>ALD2_PRIMARY + CL = CL
7.9E-11
<T10>BUTADIENE13 + OH = OH + 0.58*ACROLEIN
1.4E-11*exp(424./T)
<T11>BUTADIENE13 + O3 = O3 + 0.52*ACROLEIN
8.2E-15*exp(-2070./T)
<T12>BUTADIENE13 + NO3 = NO3 + 0.045*ACROLEIN
1.79E-13
<TCL3>BUTADIENE13 + CL = CL + 0.58*ACROLEIN
2.51E-10
<T14>ACRO_PRIMARY + OH = OH
2.0E-11tracer for emitted acrolein
<T15>ACRO_PRIMARY + O3 = O3
2.61E-19
<T16>ACRO_PRIMARY + NO3 = NO3
1.7E-11*exp(-3131./T)
<T17>ACRO_PRIMARY =
1.0/<ACRO_09>
<TCL4>ACRO_PRIMARY + CL = CL
2.37E-10
<T18>ACROLEIN + OH = OH
2.0E-11
<T19>ACROLEIN + O3
2.61E-19
Cb05e51 ae6 v5.1 mech.def - AMAD
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= O3
<T20>ACROLEIN + NO3 = NO3
1.7E-11*exp(-3131./T)
<T21> ACROLEIN = 1.0/<ACRO_09>
<TCL5>ACROLEIN + CL = CL
2.37E-10
<T22> TOLU + OH = OH 1.8E-12*exp(355./T)
<TCL6> TOLU + CL = CL 6.1E-11
<T23> MXYL + OH = OH 1.7E-11*exp(116./T)
<TCL7> MXYL + CL = CL 1.4E-10
<T24> OXYL + OH = OH 1.22E-11
<TCL8> OXYL + CL = CL 1.5E-10
<T25> PXYL + OH = OH 1.3E-11
<TCL9> PXYL + CL = CL 1.5E-10
<T26> APIN + O = O 2.79E-11
<T27> APIN + OH = OH 1.2E-11*exp(440./T)
<T28> APIN + O3 = O3 6.3E-16*exp(-580./T)
<T29>APIN + NO3 = NO3
1.2E-12*exp(490./T)
<TCL10> APIN + CL = CL 4.7E-10
<T30> BPIN + O = O 2.81E-11
<T31> BPIN + OH = OH 7.51E-11
<T32> BPIN + O3 = O3 1.74E-15*exp(-1260./T)
<T33>BPIN + NO3 = NO3
2.81E-11
<TCL11> BPIN + CL = CL 5.3E-10
<HG1>
HG + O3 = 0.5*HGIIAER + 0.5*HGIIGAS + O3
2.11E-18*exp(-1256.5/T)
<HG2>HG + CL2 = HGIIGAS + CL2
2.6E-18
<HG3>HG + H2O2 = HGIIGAS + H2O2
8.5E-19
<HG4>
HG + OH = 0.5*HGIIAER + 0.5*HGIIGAS + OH
7.7E-14
<HG5>
HG + CL + M = 0.5*HG + 0.5*HGIIGAS + M + CL
2.25E-33*exp(-680.0/T)
Cb05e51 species table - AMAD
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Cb05e51 species table
The mechanism uses the below model species.
Name Defintion Phase Molecular Weight
AACD Acetic and higher carboxylic acids Gas 60.00
AALK1J Accumulation Mode Alkane Product 1 Aerosol 168.00
AALK2J Accumulation Mode Alkane Product 2 Aerosol 168.00
ABNZ1J Accumulation Mode Benzene Product 1 Aerosol 144.00
ABNZ2J Accumulation Mode Benzene Product 2 Aerosol 144.00
ACLI Aitken Mode Chlorine Aerosol 35.50
ACLJ Accumulation Mode Chlorine Aerosol 35.50
ACLK Coarse Mode Chlorine Aerosol 35.50
ACRO_PRIMARY Emitted Acrolein Gas 56.10
ACROLEIN Acrolein Gas 56.10
AISO1J Accumulation Mode Isoprene Product 1 Aerosol 96.00
AISO2J Accumulation Mode Isoprene Product 2 Aerosol 96.00
AISO3J Accumulation Mode Isoprene Product 3 Aerosol 168.20
ALD2 Acetaldehyde Gas 44.00
ALD2_PRIMARY Emitted Acetaldehyde Gas 44.00
ALDX Propionaldehyde and higher aldehydes Gas 44.00
ALKRXN Precursor of Terpene Aerosol Material Gas 112.00
AOLGAJ Accumulation Mode Oligomerized Anthropogenic Material Aerosol 176.40
AOLGBJ Accumulation Mode Oligomerized Biogenic Material Aerosol 252.00
APAH1J Accumulation Mode PAH Product 1 Aerosol 243.00
APAH2J Accumulation Mode PAH Product 2 Aerosol 243.00
APIN Alpha-Pinene Gas 136.30
APNCOMInon-carbon organic matter (H, O, etc.) attached to POC in aitken mode
Aerosol 220.00
APNCOMJnon-carbon organic matter (H, O, etc.) attached to POC in accumulation mode
Aerosol 220.00
APOCI primary organic carbon in aitken mode Aerosol 220.00
APOCJ primary organic carbon in accumulation mode Aerosol 220.00
ASQTJ Accumulation Mode Sesquiterpene Aerosol Aerosol 378.00
ATOL1J Accumulation Mode Toulene Product 1 Aerosol 168.00
ATOL2J Accumulation Mode Toulene Product 2 Aerosol 168.00
ATRP1J Accumulation Mode Terpene Product 1 Aerosol 168.00
ATRP2J Accumulation Mode Terpene Product 2 Aerosol 168.00
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Cb05e51 species table - AMAD
https://intrawiki.epa.gov/amad/index.php/Cb05e51_species_table[12/1/2015 11:23:42 AM]
AXYL1J Accumulation Mode Xylene Product 1 Aerosol 192.00
AXYL2J Accumulation Mode Xylene Product 2 Aerosol 192.00
BENZENE Accumulation Mode Xylene Product 2 Gas 78.00
BENZRO2Benzene hydroxyperoxy radical tracker from BENZENE and OH reaction; an aerosol precursor
Gas 127.00
BNZHRXN Precursor of Hydro-Benzene Aerosol Material Gas 127.00
BNZNRXN Precursor of Nitro-Benzene Aerosol Material Gas 127.00
BPIN Beta-Pinene Gas 136.30
BUTADIENE13 13-Butadience Gas 54.00
C2O3 Acetylperoxy radical Gas 75.00
CAO2 Peroxy radical from CAT1 Gas 133.00
CAT1 Methyl-catechol Gas 124.00
CL Chlorine atom Gas 35.50
CL2 Molecular chlorine Gas 71.00
CLNO2 Nitryl chloride Gas 81.50
CLO Chlorine monoxide Gas 51.50
CO Carbon monoxide Gas 28.00
CRES Cresol and higher molecular weight phenols Gas 108.00
CRN2 Peroxy radical from nitro-cresol Gas 168.00
CRNO Alkoxy radical from nitro-cresol Gas 152.00
CRO Alkoxy radical from cresol Gas 107.00
CRON Nitro-cresol Gas 153.00
CRPX Nitro-cresol hydroperoxide Gas 169.00
CXO3 C3 and higher acylperoxy radicals Gas 75.00
ETH Ethene Gas 28.00
ETHA Ethane Gas 30.00
ETOH Ethanol Gas 46.00
FACD Formic acid Gas 46.00
FMCL Formyl chloride (HC(O)Cl) Gas 64.50
FORM Formaldehyde Gas 30.00
FORM_PRIMARY Emitted Formaldehyde Gas 30.00
H2NO3PIJ Fine Mode Dissolved Nitric Acid Gas 64.00
H2NO3PK Coarse Mode Dissolved Nitric Acid Gas 64.00
H2O2 Hydrogen peroxide Gas 34.00
HCL Hydrochloric Acid Gas 36.50
HCO3 Adduct from FORM and HO2 reaction Gas 63.00
HG Elemental mercury Gas 200.60
HGIIAER Precursor of Aerosol Divalent Mercury Gas 200.60
HGIIGAS Divalent Mercury Gas 200.60
HNO3 Nitric acid Gas 63.00
HO2 Hydroperoxy radical Gas 33.00
Cb05e51 species table - AMAD
https://intrawiki.epa.gov/amad/index.php/Cb05e51_species_table[12/1/2015 11:23:42 AM]
HOCL Hypochlorous acid Gas 52.50
HONO Nitrous acid Gas 47.00
IEPOX isoprene epoxydiol Gas 118.10
IEPXO2 peroxy radical formed from IEPOX-OH reaction Gas 149.10
IOLE Internal olefin carbon bond (R-C=C-R) Gas 48.00
ISOP Isoprene Gas 68.00
ISOPO2 Isoprene hydroxyperoxy radicals Gas 117.10
ISOPRXN Precursor of Isoprene Aerosol Material Gas 68.00
ISOPX isoprene hydroperoxide Gas 118.10
ISPDIsoprene product (lumped methacrolein, methyl vinyl ketone, etc.)
Gas 70.00
MACO3 peroxyacyl radical from methacrolein (makes MAPAN) Gas 102.00
MAPAN peroxyaceylnitrate from methacrolein Gas 148.00
MEO2 Methylperoxy radical Gas 47.00
MEOH Methanol Gas 32.00
MEPX Methylhydroperoxide Gas 48.00
MGLY Methylglyoxal and other aromatic products Gas 72.00
MXYL meta isomer of xylene Gas 106.20
N2O5 Dinitrogen pentoxide Gas 108.00
NALKO2 peroxy radical from NTRALK+OH reaction Gas 106.00
NAPH explicit naphthalene Gas 128.20
NCNO2 peroxy radical from NTRCN+OH reaction Gas 106.00
NCNOHO2 peroxy radical from NTRCNOH+OH Gas 106.00
NO Nitric oxide Gas 30.00
NO2 Nitrogen dioxide Gas 46.00
NO3 Nitrate radical Gas 62.00
NOHO2 peroxy radical from NTROH+OH reaction Gas 106.00
NTRALKfirst generation, monofunctional alkylnitrate, formed from PAR
Gas 119.00
NTRCN second generation difunctional carbonylnitrate Gas 147.00
NTRCNOH second generation hydroxycarbonylnitrate Gas 149.00
NTRI second generation isoprene nitrate Gas 149.10
NTRIO2hydroxyperoxy radicals from second generation isoprene nitrate
Gas 106.00
NTRM first generation isoprene nitrate Gas 147.00
NTRMO2 Hydroxyperoxy radicals from first generation isoprene nitrate Gas 106.00
NTROH first generation, hydroxynitrate, formed from PAR Gas 135.00
NTRPXsecond generation multifunctional hydroperoxide nitrate formed through HO2 pathways
Gas 151.00
O Oxygen atom in the O3(P) electronic state Gas 16.00
O1D Oxygen atom in the O1(D) electronic state Gas 16.00
Cb05e51 species table - AMAD
https://intrawiki.epa.gov/amad/index.php/Cb05e51_species_table[12/1/2015 11:23:42 AM]
O3 Ozone Gas 48.00
OH Hydroxyl radical Gas 17.00
OLE Terminal olefin carbon bond (R-C=C) Gas 27.00
OPAN Peroxyacyl nitrate (PAN compound) from OPO3 Gas 161.00
OPEN Aromatic ring opening product (an alkene and aldehyde) Gas 84.00
OPO3 Peroxyacyl radical from OPEN Gas 115.00
OXYL othro isomer of xylene Gas 106.20
PACD Peroxyacetic and higher peroxycarboxylic acids Gas 76.00
PAHHRXN Precursor of Hydro-Naphthalene Aerosol Material Gas 187.20
PAHNRXN Precursor of Nitro-Naphthalene Aerosol Material Gas 187.20
PAHRO2Naphthalene hydroxyperoxy radical tracker from naphthalene and OH reaction; an aerosol precursor
Gas 187.20
PAN Peroxyacetyl nitrate Gas 121.00
PANX C3 and higher peroxyacyl nitrates Gas 121.00
PAR Paraffin carbon bond (C-C) Gas 14.00
PNA Peroxynitric acid (HNO4) Gas 79.00
PXYL para isomer of xylene Gas 106.20
ROOH Higher organic peroxide Gas 62.00
ROR Secondary alkoxy radical Gas 31.00
SESQ Sesquiterpenes Gas 204.00
SESQRXN Precursor of Sesquiterpenes Aerosol Material Gas 204.00
SO2 Sulfur dioxide Gas 64.00
SOAALK Alkanes that produce aerosol material Gas 112.00
SULF Sulfuric acid (gaseous) Gas 98.00
SULRXN Precursor of Aerosol Sulfate Gas 98.00
TERP Terpene Gas 136.00
TO2 Toluene-hydroxyl radical adduct Gas 173.00
TOL Toluene and other monoalkyl aromatics Gas 92.00
TOLHRXN Precursor of Hydro-Toulene Aerosol Material Gas 141.00
TOLNRXN Precursor of Nitro-Toulene Aerosol Material Gas 141.00
TOLRO2Toulene hydroxyperoxy radical tracker from TOL and OH reaction;an aerosol precursor
Gas 141.00
ISOP Isoprene Gas 141.00
TOLU explicit toluene as reactive tracer Gas 92.00
TRPRXN Precursor of Terpene Aerosol Material Gas 136.00
XO2 NO to NO2 conversion from alkylperoxy (RO2) radical Gas 1.00
XO2NNO to organic nitrate conversion from alkylperoxy (RO2) radical
Gas 1.00
XO2T operator to produce biogenic nitrate from terpene Gas 1.00
XYLHRXN Precursor of Hydro-Xylene Aerosol Material Gas 155.00
XYLMN model species XYL without naphthalene Gas 106.00
Cb05e51 species table - AMAD
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XYLNRXN Precursor of Nitro-Xylene Aerosol Material Gas 155.00
XYLRO2Xylene hydroxyperoxy radical tracker from XYL and OH reaction; an aerosol precursor
Gas 155.00
Cb05tucl ae6 v5.1 mech.def - AMAD
https://intrawiki.epa.gov/amad/index.php/Cb05tucl_ae6_v5.1_mech.def[12/1/2015 11:24:07 AM]
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Cb05tucl ae6 v5.1 mech.def
Information is taken directly from the mech.def file.
Fall-off/pressure dependent reaction rate constants ([M] equals air number density):
For rate constants with ko, kinf, n, F values: k = [ k0[M]/(1+k0[M]/kinf)]FG, where G=1/[1+(log(k0[M]/kinf)/n)-2)]For rate constants with k1, k2: k = k1 + k2 [M]For rate constants with k0, k2, k3: k = k0 + k3[M]/(1+k3[M]/k2)For rate constants with k1, k2, k3: k = k1 + k2[M] + k3
For rate constants with the form A/<PHOT>, k equals A times the photolysis rates, PHOT.
For rate constants with the form A~<HETERO>, k equals A times the heterogeneous rate constant, HETERO.
For rate constants with the form A*K<RCONST>, k equals A times the previously defined rate constant, RCONST.
Units of rate constants give reactions rates in units of molecules cm-3 s-1. Note that T equals air temperature in degrees K in the below table.
Check the species table for the reactants and products used the below reactions.
Label Reaction Rate Const Notes Reference
<R1> NO2 = NO + O 1.0/<NO2_SAPRC99>
<R2>O + O2 + M = O3 + M
6.0E-34*(T/300)(-2.4)
<R3> O3 + NO = NO2 3.0E-12*exp(-1500.0/T)
<R4> O + NO2 = NO 5.6E-12*exp(180.0/T)
<R5> O + NO2 = NO3k0=2.5E-31*(T/300)(-1.8), kinf=2.2E-11*(T/300)(-0.7), F=0.6, n=1.0
<R6> O + NO = NO2 k0=9.0E-32*(T/300)(-1.5), kinf=3.0E-11, F=0.6, n=1.0
<R7> NO2 + O3 = NO3 1.2E-13*exp(-2450/T)
<R8> O3 = O 1.0/<O3_O3P_IUPAC04>
<R9> O3 = O1D 1.0/<O3_O1D_IUPAC04>
<R10> O1D + M = O + M 2.1E-11*exp(102./T)
<R11>O1D + H2O = 2.000*OH
2.2E-10
<R12> O3 + OH = HO2 1.7E-12*exp(-940/T)
<R13> O3 + HO2 = OH 1.0E-14*exp(-490/T)
<R14> NO3 = NO2 + O 1.0/<NO3NO2_SAPRC99>
<R15> NO3 = NO 1.0/<NO3NO_SAPRC99>
<R16>NO3 + NO = 2.000*NO2
1.5E-11*exp(170/T)
<R17>NO3 + NO2 = NO + NO2
4.5E-14*exp(-1260/T)
<R18>NO3 + NO2 = N2O5
k0=2.0E-30*(T/300)(-4.4), kinf=1.4E-12*(T/300)(-0.7), F=0.6, n=1.0
<R19>N2O5 + H2O = 2.000*HNO3
1.0E-22
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Cb05tucl ae6 v5.1 mech.def - AMAD
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<R20>N2O5 + H2O + H2O = 2.000*HNO3
0.0
<R21>N2O5 = NO3 + NO2
k0=1.0E-03*(T/300)(-3.5)*exp(-11000/T), kinf=9.7E + 14*(T/300)(0.1)*exp(-11080/T), F=0.45, n=1.0
<R22>NO + NO + O2 = 2.000*NO2
3.3E-39*exp(530/T)
<R23>NO + NO2 + H2O = 2.000*HONO
5.0E-40
<R24>NO + OH = HONO
k0=7.0E-31*(T/300)(-2.6), kinf=3.6E-11*(T/300)(-0.1), F=0.6, n=1.0
<R25>HONO = NO + OH
1.0/<HONO_IUPAC04>
<R26>OH + HONO = NO2
1.8E-11*exp(-390/T)
<R27>HONO + HONO = NO + NO2
1.0E-20
<R28>NO2 + OH = HNO3
k0=2.0E-30*(T/300)(-3.0), kinf=2.5E-11, F=0.6, n=1.0
<R29>OH + HNO3 = NO3
k0=2.4E-14*exp(460/T), k2=2.7E-17*exp(2199/T), k3=6.5E-34*exp(1335/T)
<R30>HO2 + NO = OH + NO2
3.5E-12*exp(250/T)
<R31>HO2 + NO2 = PNA
k0=1.8E-31*(T/300)(-3.2), kinf=4.7E-12, F=0.6, n=1
<R32>PNA = HO2 + NO2
k0=4.1E-5*exp(-10650/T), kinf=4.8E15*exp(-11170/T), F=0.6, n=1
<R33> OH + PNA = NO2 1.3E-12*exp(380/T)
<R34>HO2 + HO2 = H2O2
k1=2.3E-13*exp(600/T), k2=1.7E-33*exp(1000/T)
<R35>HO2 + HO2 + H2O = H2O2
k1=3.22E-34*exp(2800/T), k2=2.38E-54*exp(3200/T)
<R36>H2O2 = 2.000*OH
1.0/<H2O2_SAPRC99>
<R37>OH + H2O2 = HO2
2.9E-12*exp(-160/T)
<R38>O1D + H2 = OH + HO2
1.1E-10
<R39> OH + H2 = HO2 5.5E-12*exp(-2000./T)
<R40> OH + O = HO2 2.2E-11*exp(120./T)
<R41> OH + OH = O 4.2E-12*exp(-240/T)
<R42> OH + OH = H2O2 k0=6.9E-31*(T/300)(-1.0), kinf=2.6E-11^0, F=0.6, n=1
<R43> OH + HO2 = 4.8E-11*exp(250./T)
Cb05tucl ae6 v5.1 mech.def - AMAD
https://intrawiki.epa.gov/amad/index.php/Cb05tucl_ae6_v5.1_mech.def[12/1/2015 11:24:07 AM]
<R44> HO2 + O = OH 3.0E-11*exp(200./T)
<R45>H2O2 + O = OH + HO2
1.4E-12*exp(-2000./T)
<R46> NO3 + O = NO2 1.0E-11
<R47>NO3 + OH = HO2 + NO2
2.2E-11
<R48>NO3 + HO2 = HNO3
3.5E-12
<R49> NO3 + O3 = NO2 1.0E-17
<R50>NO3 + NO3 = 2.000*NO2
8.5E-13*exp(-2450./T)
<R51>
PNA = 0.610*HO2 + 0.610*NO2 + 0.390*OH + 0.390*NO3
1.0/<HO2NO2_IUPAC04>
<R52>HNO3 = OH + NO2
1.0/<HNO3_IUPAC04>
<R53>N2O5 = NO2 + NO3
1.0/<N2O5_IUPAC04>
<R54> XO2 + NO = NO2 2.6E-12*exp(365/T)
<R55>XO2N + NO = NTR
2.6E-12*exp(365/T)
<R56>XO2 + HO2 = ROOH
7.5E-13*exp(700/T)
<R57>XO2N + HO2 = ROOH
7.5E-13*exp(700/T)
<R58> XO2 + XO2 = 6.8E-14
<R59> XO2N + XO2N = 6.8E-14
<R60> XO2 + XO2N = 6.8E-14
<R61>
NTR + OH = HNO3 + HO2 + 0.330*FORM + 0.330*ALD2 + 0.330*ALDX-0.660*PAR
5.9E-13*exp(-360./T)
<R62>
NTR = NO2 + HO2 + 0.330*FORM + 0.330*ALD2 + 0.330*ALDX-0.660*PAR
1.0/<NTR_IUPAC04>
<R63>
ROOH + OH = XO2 + 0.500*ALD2 + 0.500*ALDX
3.01E-12*exp(190/T)
<R64>
ROOH = OH + HO2 + 0.500*ALD2 + 0.500*ALDX
1.0/<COOH_SAPRC99>
<R65> OH + CO = HO2 k1=1.44E-13, k2=3.43E-33*exp(-0.0/T)
Cb05tucl ae6 v5.1 mech.def - AMAD
https://intrawiki.epa.gov/amad/index.php/Cb05tucl_ae6_v5.1_mech.def[12/1/2015 11:24:07 AM]
<R66>OH + CH4 = MEO2
2.45E-12*exp(-1775/T)
<R67>MEO2 + NO = FORM + HO2 + NO2
2.8E-12*exp(300/T)
<R68>MEO2 + HO2 = MEPX
4.1E-13*exp(750/T)
<R69>
MEO2 + MEO2 = 1.370*FORM + 0.740*HO2 + 0.630*MEOH
9.5E-14*exp(390/T)
<R70>
MEPX + OH = 0.700*MEO2 + 0.300*XO2 + 0.300*HO2
3.8E-12*exp(200/T)
<R71>MEPX = FORM + HO2 + OH
1.0/<COOH_SAPRC99>
<R72>MEOH + OH = FORM + HO2
7.3E-12*exp(-620/T)
<R73>FORM + OH = HO2 + CO
9.0E-12
<R74>FORM = 2.000*HO2 + CO
1.0/<HCHO_R_SAPRC99>
<R75> FORM = CO 1.0/<HCHO_M_SAPRC99>
<R76>FORM + O = OH + HO2 + CO
3.4E-11*exp(-1600/T)
<R77>FORM + NO3 = HNO3 + HO2 + CO
5.8E-16
<R78>FORM + HO2 = HCO3
9.7E-15*exp(625/T)
<R79>HCO3 = FORM + HO2
2.4E + 12*exp(-7000/T)
<R80>HCO3 + NO = FACD + NO2 + HO2
5.6E-12
<R81>HCO3 + HO2 = MEPX
5.6E-15*exp(2300/T)
<R82>FACD + OH = HO2
4.0E-13
<R83>ALD2 + O = C2O3 + OH
1.8E-11*exp(-1100/T)
<R84>ALD2 + OH = C2O3
5.6E-12*exp(270/T)
<R85>ALD2 + NO3 = C2O3 + HNO3
1.4E-12*exp(-1900/T)
<R86>ALD2 = MEO2 + CO + HO2
1.0/<CCHO_R_SAPRC99>
<R87>C2O3 + NO = MEO2 + NO2
8.1E-12*exp(270/T)
<R88>C2O3 + NO2 = PAN
k0=2.7E-28*(T/300)(-7.1), kinf=1.2E-11*(T/300)(-0.9), F=0.3, n=1
Cb05tucl ae6 v5.1 mech.def - AMAD
https://intrawiki.epa.gov/amad/index.php/Cb05tucl_ae6_v5.1_mech.def[12/1/2015 11:24:07 AM]
<R89>PAN = C2O3 + NO2
k0=4.9E-3*exp(-12100/T), kinf=5.4E16*exp(-13830/T), F=0.3, n=1
<R90>PAN = C2O3 + NO2
1.0/<PAN_IUPAC04>
<R91>
C2O3 + HO2 = 0.800*PACD + 0.200*AACD + 0.200*O3
4.3E-13*exp(1040/T)
<R92>
C2O3 + MEO2 = 0.900*MEO2 + 0.900*HO2 + FORM + 0.100*AACD
2.0E-12*exp(500/T)
<R93>C2O3 + XO2 = 0.900*MEO2 + 0.100*AACD
4.4E-13*exp(1070/T)
<R94>C2O3 + C2O3 = 2.000*MEO2
2.9E-12*exp(500/T)
<R95>PACD + OH = C2O3
4.0E-13*exp(200/T)
<R96>PACD = MEO2 + OH
1.0/<PACD_CB05>
<R97>AACD + OH = MEO2
4.0E-13*exp(200/T)
<R98>ALDX + O = CXO3 + OH
1.3E-11*exp(-870/T)
<R99>ALDX + OH = CXO3
5.1E-12*exp(405/T)
<R100>ALDX + NO3 = CXO3 + HNO3
6.5E-15
<R101>ALDX = MEO2 + CO + HO2
1.0/<C2CHO_SAPRC99>
<R102>CXO3 + NO = ALD2 + NO2 + HO2 + XO2
6.7E-12*exp(340/T)
<R103>CXO3 + NO2 = PANX
k0=2.7E-28*(T/300)(-7.1), kinf=1.2E-11*(T/300)(-0.9), F=0.3, n=1
<R104>PANX = CXO3 + NO2
k0=4.9E-3*exp(-12100/T), kinf=5.4E16*exp(-13830/T), F=0.3, n=1
<R105>PANX = CXO3 + NO2
1.0/<PAN_IUPAC04>
<R106>PANX + OH = ALD2 + NO2
3.0E-13
<R107>
CXO3 + HO2 = 0.800*PACD + 0.200*AACD + 0.200*O3
4.3E-13*exp(1040/T)
CXO3 + MEO2 = 0.900*ALD2 +
Cb05tucl ae6 v5.1 mech.def - AMAD
https://intrawiki.epa.gov/amad/index.php/Cb05tucl_ae6_v5.1_mech.def[12/1/2015 11:24:07 AM]
<R108> 0.900*XO2 + HO2 + 0.100*AACD + 0.100*FORM
2.0E-12*exp(500/T)
<R109>CXO3 + XO2 = 0.900*ALD2 + 0.100*AACD
4.4E-13*exp(1070./T)
<R110>
CXO3 + CXO3 = 2.000*ALD2 + 2.000*XO2 + 2.000*HO2
2.9E-12*exp(500/T)
<R111>CXO3 + C2O3 = MEO2 + XO2 + HO2 + ALD2
2.9E-12*exp(500/T)
<R112>
PAR + OH = 0.870*XO2 + 0.130*XO2N + 0.110*HO2 + 0.060*ALD2-0.110*PAR + 0.760*ROR + 0.050*ALDX
8.1E-13
<R113>
ROR = 0.960*XO2 + 0.600*ALD2 + 0.940*HO2-2.100*PAR + 0.040*XO2N + 0.020*ROR + 0.500*ALDX
1.E + 15*exp(-8000./T)
<R114> ROR = HO2 1.6E + 3
<R115>ROR + NO2 = NTR
1.5E-11
<R116>
O + OLE = 0.200*ALD2 + 0.300*ALDX + 0.300*HO2 + 0.200*XO2 + 0.200*CO + 0.200*FORM + 0.010*XO2N + 0.200*PAR + 0.100*OH
1.E-11*exp(-280./T)
<R117>
OH + OLE = 0.800*FORM + 0.330*ALD2 + 0.620*ALDX + 0.800*XO2 + 0.950*HO2-0.700*PAR
3.2E-11
<R118>
O3 + OLE = 0.180*ALD2 + 0.740*FORM + 0.320*ALDX + 0.220*XO2 + 0.100*OH +
6.5E-15*exp(-1900./T)
Cb05tucl ae6 v5.1 mech.def - AMAD
https://intrawiki.epa.gov/amad/index.php/Cb05tucl_ae6_v5.1_mech.def[12/1/2015 11:24:07 AM]
0.330*CO + 0.440*HO2-1.000*PAR
<R119>
NO3 + OLE = NO2 + FORM + 0.910*XO2 + 0.090*XO2N + 0.560*ALDX + 0.350*ALD2-1.000*PAR
7.0E-13*exp(-2160./T)
<R120>
O + ETH = FORM + 1.700*HO2 + CO + 0.700*XO2 + 0.300*OH
1.04E-11*exp(-792/T)
<R121>
OH + ETH = XO2 + 1.560*FORM + 0.220*ALDX + HO2
k0=1.0E-28*(T/300)(-0.8), kinf=8.8E-12, F=0.6, n=1
<R122>
O3 + ETH = FORM + 0.630*CO + 0.130*HO2 + 0.130*OH + 0.370*FACD
1.2E-14*exp(-2630/T)
<R123>NO3 + ETH = NO2 + XO2 + 2.0*FORM
3.3E-12*exp(-2880./T)
<R124>
IOLE + O = 1.240*ALD2 + 0.660*ALDX + 0.100*HO2 + 0.100*XO2 + 0.100*CO + 0.100*PAR
2.3E-11
<R125>
IOLE + OH = 1.300*ALD2 + 0.700*ALDX + HO2 + XO2
1.0E-11*exp(550./T)
<R126>
IOLE + O3 = 0.650*ALD2 + 0.350*ALDX + 0.250*FORM + 0.250*CO + 0.500*O + 0.500*OH + 0.500*HO2
8.4E-15*exp(-1100./T)
<R127>
IOLE + NO3 = 1.180*ALD2 + 0.640*ALDX + HO2 + NO2
9.6E-13*exp(-270./T)
<R128>
TOL + OH = 0.28*HO2 + 0.1*XO2 + 0.18*CRES + 0.65*TO2 +
1.8E-12*exp(355/T)
Cb05tucl ae6 v5.1 mech.def - AMAD
https://intrawiki.epa.gov/amad/index.php/Cb05tucl_ae6_v5.1_mech.def[12/1/2015 11:24:07 AM]
0.072*OH + 1.0*TOLRO2
<R129>
TO2 + NO = 0.86*NO2 + 1.2*HO2 + 0.86*OPEN + 0.14*NTR + 0.52*MGLY + 0.336*FORM + 0.336*CO
2.70E-12*exp(360/T)
<R130> TO2 + HO2 = 1.90E-13*exp(1300/T)
<R131>
OH + CRES = 0.06*CRO + 0.12*XO2 + 1.12*HO2 + 0.13*OPEN + 0.732*CAT1 + 0.06*CO + 0.06*XO2N + 0.06*FORM
1.70E-12*exp(950/T)
<R132>
CRES + NO3 = 0.3*CRO + HNO3 + 0.6*XO2 + 0.36*HO2 + 0.48*ALDX + 0.24*FORM + 0.24*MGLY + 0.12*OPEN + 0.1*XO2N + 0.24*CO
1.4E-11
<R133>CRO + NO2 = CRON
2.1E-12
<R134>CRO + HO2 = CRES
5.5E-12
<R135>CRON + OH = CRNO
1.53E-12
<R136>CRON + NO3 = CRNO + HNO3
3.8E-12
<R137>CRNO + NO2 = 2*NTR
2.1E-12
<R138>CRNO + O3 = CRN2
2.86E-13
<R139>CRN2 + NO = CRNO + NO2
2.54E-12*exp(360/T)
<R140>CRN2 + HO2 = CRPX
2.4E-13*exp(1300/T)
<R141>CRPX = CRNO + OH
0.01/<NO2_SAPRC99>
<R142>CRPX + OH = CRN2
1.9E-12*exp(190/T)
<R143>OPEN = OPO3 + HO2 + CO
0.04/<NO2_SAPRC99>
<R144>OPEN + OH = 0.6*OPO3 + 4.4E-11
Cb05tucl ae6 v5.1 mech.def - AMAD
https://intrawiki.epa.gov/amad/index.php/Cb05tucl_ae6_v5.1_mech.def[12/1/2015 11:24:07 AM]
0.4*CAO2
<R145>
OPEN + O3 = 0.03*ALDX + 0.62*OPO3 + 0.7*FORM + 0.03*XO2 + 0.69*CO + 0.08*OH + 0.76*HO2 + 0.2*MGLY
5.4E-17*exp(-500./T)
<R146>OPEN + NO3 = OPO3 + HNO3
3.8E-12
<R147>CAT1 + OH = CAO2
7.0E-11
<R148>CAT1 + NO3 = CRO + HNO3
1.7E-10
<R149>
CAO2 + NO = 0.86*NO2 + 1.2*HO2 + 0.344*FORM + 0.344*CO + 0.14*NTR
2.54E-12*exp(360./T)
<R150> CAO2 + HO2 = 2.40E-13*exp(1300./T)
<R151>OPO3 + NO = NO2 + XO2 + HO2 + ALDX
1.1E-11
<R152>OPO3 + NO2 = OPAN
1.1E-11
<R153>OPAN = OPO3 + NO2
1.0E-4
<R154>
OH + XYL = 0.700*HO2 + 0.500*XO2 + 0.200*CRES + 0.800*MGLY + 1.100*PAR + 0.300*TO2 + 1.0*XYLRO2
1.7E-11*exp(116./T)
<R155>OH + MGLY = XO2 + C2O3
1.8E-11
<R156>MGLY = C2O3 + HO2 + CO
1.0/<MGLY_IUPAC04>
<R157>
O + ISOP = 0.750*ISPD + 0.500*FORM + 0.250*XO2 + 0.250*HO2 + 0.250*CXO3 + 0.250*PAR
3.6E-11
<R158>
OH + ISOP = 0.912*ISPD + 0.629*FORM + 0.991*XO2 + 0.912*HO2 + 0.088*XO2N +
2.54E-11*exp(407.6/T)
Cb05tucl ae6 v5.1 mech.def - AMAD
https://intrawiki.epa.gov/amad/index.php/Cb05tucl_ae6_v5.1_mech.def[12/1/2015 11:24:07 AM]
ISOPRXN
<R159>
O3 + ISOP = 0.650*ISPD + 0.600*FORM + 0.200*XO2 + 0.066*HO2 + 0.266*OH + 0.200*CXO3 + 0.150*ALDX + 0.350*PAR + 0.066*CO
7.86E-15*exp(-1912/T)
<R160>
NO3 + ISOP = 0.200*ISPD + 0.800*NTR + XO2 + 0.800*HO2 + 0.200*NO2 + 0.800*ALDX + 2.400*PAR
3.03E-12*exp(-448/T)
<R161>
OH + ISPD = 1.565*PAR + 0.167*FORM + 0.713*XO2 + 0.503*HO2 + 0.334*CO + 0.168*MGLY + 0.252*ALD2 + 0.210*C2O3 + 0.250*CXO3 + 0.120*ALDX
3.36E-11
<R162>
O3 + ISPD = 0.114*C2O3 + 0.150*FORM + 0.850*MGLY + 0.154*HO2 + 0.268*OH + 0.064*XO2 + 0.020*ALD2 + 0.360*PAR + 0.225*CO
7.1E-18
<R163>
NO3 + ISPD = 0.357*ALDX + 0.282*FORM + 1.282*PAR + 0.925*HO2 + 0.643*CO + 0.850*NTR + 0.075*CXO3 + 0.075*XO2 + 0.150*HNO3
1.0E-15
<R164>
ISPD = 0.333*CO + 0.067*ALD2 + 0.900*FORM + 0.832*PAR + 1.033*HO2 + 0.700*XO2 + 0.967*C2O3
0.0036/<ACROLEIN_SAPRC99>
Cb05tucl ae6 v5.1 mech.def - AMAD
https://intrawiki.epa.gov/amad/index.php/Cb05tucl_ae6_v5.1_mech.def[12/1/2015 11:24:07 AM]
<R165>
TERP + O = 0.150*ALDX + 5.12*PAR + TRPRXN
3.6E-11
<R166>
TERP + OH = 0.750*HO2 + 1.250*XO2 + 0.250*XO2N + 0.280*FORM + 1.66*PAR + 0.470*ALDX + TRPRXN
1.5E-11*exp(449./T)
<R167>
TERP + O3 = 0.570*OH + 0.070*HO2 + 0.760*XO2 + 0.180*XO2N + 0.240*FORM + 0.001*CO + 7.000*PAR + 0.210*ALDX + 0.390*CXO3 + TRPRXN
1.2E-15*exp(-821./T)
<R168>
TERP + NO3 = 0.470*NO2 + 0.280*HO2 + 1.030*XO2 + 0.250*XO2N + 0.470*ALDX + 0.530*NTR + TRPRXN
3.7E-12*exp(175./T)
<R169>SO2 + OH = SULF + HO2 + SULRXN
k0=3.3E-31*(T/300)(-4.3), kinf=1.6E-12*(T/300)(0.0), F=0.6, n=1
<R170>
OH + ETOH = HO2 + 0.900*ALD2 + 0.050*ALDX + 0.100*FORM + 0.100*XO2
6.9E-12*exp(-230/T)
<R171>
OH + ETHA = 0.991*ALD2 + 0.991*XO2 + 0.009*XO2N + HO2
8.7E-12*exp(-1070/T)
<R172>
NO2 + ISOP = 0.200*ISPD + 0.800*NTR + XO2 + 0.800*HO2 + 0.200*NO + 0.800*ALDX + 2.400*PAR
1.5E-19
<CL1> CL2 = 2.000*CL 1.0/<CL2_IUPAC04>
<CL2> HOCL = OH + CL 1.0/<HOCL_IUPAC04>
<CL3> CL + O3 = CLO 2.3E-11*exp(-200/T)
Cb05tucl ae6 v5.1 mech.def - AMAD
https://intrawiki.epa.gov/amad/index.php/Cb05tucl_ae6_v5.1_mech.def[12/1/2015 11:24:07 AM]
<CL4>CLO + CLO = 0.300*CL2 + 1.400*CL
1.63E-14
<CL5>CLO + NO = CL + NO2
6.4E-12*exp(290/T)
<CL6>CLO + HO2 = HOCL
2.7E-12*exp(220/T)
<CL7>OH + FMCL = CL + CO
5.0E-13
<CL8>FMCL = CL + CO + HO2
1.0/<FMCL_IUPAC04>
<CL9>CL + CH4 = HCL + MEO2
6.6E-12*exp(-1240/T)
<CL10>
CL + PAR = HCL + 0.870*XO2 + 0.130*XO2N + 0.110*HO2 + 0.060*ALD2-0.110*PAR + 0.760*ROR + 0.050*ALDX
5.0E-11
<CL11>
CL + ETHA = HCL + 0.991*ALD2 + 0.991*XO2 + 0.009*XO2N + HO2
8.3-11*exp(-100/T)
<CL12>
CL + ETH = FMCL + 2.000*XO2 + 1.000*HO2 + 1.000*FORM
1.07E-10
<CL13>
CL + OLE = FMCL + 0.330*ALD2 + 0.670*ALDX + 2.000*XO2 + 1.000*HO2-1.000*PAR
2.5E-10
<CL14>
CL + IOLE = 0.300*HCL + 0.700*FMCL + 0.450*ALD2 + 0.550*ALDX + 0.300*OLE + 0.300*PAR + 1.700*XO2 + 1.000*HO2
3.5E-10
<CL15>
CL + ISOP = 0.15*HCL + 1.000*XO2 + 1.000*HO2 + 0.850*FMCL + 1.000*ISPD
4.3E-10
CL + FORM =
Cb05tucl ae6 v5.1 mech.def - AMAD
https://intrawiki.epa.gov/amad/index.php/Cb05tucl_ae6_v5.1_mech.def[12/1/2015 11:24:07 AM]
<CL16> HCL + 1.000*HO2 + 1.000*CO
8.2E-11*exp(-34/T)
<CL17>CL + ALD2 = HCL + 1.000*C2O3
7.9E-11
<CL18>CL + ALDX = HCL + 1.000*CXO3
1.3E-10
<CL19>
CL + MEOH = HCL + 1.000*HO2 + 1.000*FORM
5.5E-11
<CL20>
CL + ETOH = HCL + 1.000*HO2 + 1.000*ALD2
8.2E-11*exp(45/T)
<CL21> HCL + OH = CL 6.58E-13*(T/300)(1.16)*exp(58/T)
<CL22>
CL + TOL = HCL + 0.88*XO2 + 0.88*HO2 + 0.12*XO2N
6.1E-11
<CL23>
CL + XYL = HCL + 0.84*XO2 + 0.84*HO2 + 0.16*XO2N
1.2E-10
<CL24>CL + NO2 = CLNO2
k0=1.80E-31*(T/300)(-2.00), kinf=1.00E-10*(T/300)(-1.00), F=0.60, n=1.0
<CL25>CLNO2 = CL + NO2
1.0/<CLNO2>
<SA01>TOLRO2 + NO = NO + TOLNRXN
2.70e-12*exp(360/T)
<SA02>TOLRO2 + HO2 = HO2 + TOLHRXN
1.90e-13*exp(1300/T)
<SA03>XYLRO2 + NO = NO + XYLNRXN
2.70e-12*exp(360/T)
<SA04>XYLRO2 + HO2 = HO2 + XYLHRXN
1.90e-13*exp(1300/T)
<SA05>BENZENE + OH = OH + 1.0*BENZRO2
2.47e-12*exp(-206/T)
<SA06>BENZRO2 + NO = NO + BNZNRXN
2.70e-12*exp(360/T)
<SA07>BENZRO2 + HO2 = HO2 + BNZHRXN
1.90e-13*exp(1300/T)
<SA08>SESQ + O3 = O3 + SESQRXN
1.16E-14
<SA09>SESQ + OH =
1.97E-10
Cb05tucl ae6 v5.1 mech.def - AMAD
https://intrawiki.epa.gov/amad/index.php/Cb05tucl_ae6_v5.1_mech.def[12/1/2015 11:24:07 AM]
OH + SESQRXN
<SA10>SESQ + NO3 = NO3 + SESQRXN
1.90E-11
<HET_N2O5IJ>N2O5 = HNO3 + H2NO3PIJ
1.0~<HETERO_N2O5IJ>
<HET_N2O5K>N2O5 = HNO3 + H2NO3PK
1.0~<HETERO_N2O5K>
<HET_H2NO3PIJA>H2NO3PIJ = HNO3
1.0~<HETERO_H2NO3PAIJ>
<HET_H2NO3PKA>H2NO3PK = HNO3
1.0~<HETERO_H2NO3PAK>
<HET_H2NO3PIB>H2NO3PIJ + ACLI = CLNO2
1.0~<HETERO_H2NO3PBIJ>
<HET_H2NO3PJB>H2NO3PIJ + ACLJ = CLNO2
1.0~<HETERO_H2NO3PBIJ>
<HET_H2NO3PKB>H2NO3PK + ACLK = CLNO2
1.0~<HETERO_H2NO3PBK>
<HET_N02>NO2 = 0.5*HONO + 0.5*HNO3
1.0~<HETERO_NO2>
<HAL_Ozone> O3 =min(1.0E-40*exp(78.4256*P)+4.0582E-9*exp(5.8212*P), 2.4E-06)
Set to zero if sun is below the horizon and if surface does not include sea or surf zones; P equals air pressure in atmospheres
CMAQv5.1_Halogen_chemistry
<OLIG_XYLENE1>AXYL1J = 1.1428*AOLGAJ
9.48816E-6
<OLIG_XYLENE2>AXYL2J = 1.1428*AOLGAJ
9.48816E-6
<OLIG_TOLUENE1>ATOL1J = 1.0000*AOLGAJ
9.48816E-6
<OLIG_TOLUENE2>ATOL2J = 1.0000*AOLGAJ
9.48816E-6
<OLIG_BENZENE1>ABNZ1J = 0.85714*AOLGAJ
9.48816E-6
<OLIG_BENZENE2>ABNZ2J = 0.85714*AOLGAJ
9.48816E-6
<OLIG_TERPENE1>ATRP1J = 1.0000*AOLGBJ
9.48816E-6
<OLIG_TERPENE2>ATRP2J = 1.0000*AOLGBJ
9.48816E-6
<OLIG_ISOPRENE1>AISO1J = 0.50*AOLGBJ
9.48816E-6
<OLIG_ISOPRENE2>AISO2J = 0.50*AOLGBJ
9.48816E-6
<OLIG_SESQT1>ASQTJ =
9.48816E-6
Cb05tucl ae6 v5.1 mech.def - AMAD
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1.50*AOLGBJ
<OLIG_PAH1>APAH1J = 1.4286*AOLGAJ
9.48816E-6
<OLIG_PAH2>APAH2J = 1.4286*AOLGAJ
9.48816E-6
<OLIG_ALK1>AALK1J = 1.7143*AOLGAJ
9.48816E-6
<OLIG_ALK2>AALK2J = 1.7143*AOLGAJ
9.48816E-6
<RPOAGEPI>APOCI + OH = 1.25*APNCOMI + APOCI + OH
2.5E-12
<RPOAGELI>APNCOMI + OH = OH
1.0~<HETERO_PNCOMLI>
<RPOAGEPJ>APOCJ + OH = 1.25*APNCOMJ + APOCJ + OH
2.5E-12
<RPOAGELJ>APNCOMJ + OH = OH
1.0~<HETERO_PNCOMLJ>
Cb05tucl species table - AMAD
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Cb05tucl species table
The mechanism uses the below model species.
Name Defintion Phase Molecular Weight
AACD Acetic and higher carboxylic acids Gas 60.00
AALK1J Accumulation Mode Alkane Product 1 Aerosol 168.00
AALK2J Accumulation Mode Alkane Product 2 Aerosol 168.00
ABNZ1J Accumulation Mode Benzene Product 1 Aerosol 144.00
ABNZ2J Accumulation Mode Benzene Product 2 Aerosol 144.00
ACLI Aitken Mode Chlorine Aerosol 35.50
ACLJ Accumulation Mode Chlorine Aerosol 35.50
ACLK Coarse Mode Chlorine Aerosol 35.50
AISO1J Accumulation Mode Isoprene Product 1 Aerosol 96.00
AISO2J Accumulation Mode Isoprene Product 2 Aerosol 96.00
ALD2 Acetaldehyde Gas 44.00
ALDX Propionaldehyde and higher aldehydes Gas 44.00
AOLGAJ Accumulation Mode Oligomerized Anthropogenic Material Aerosol 176.40
AOLGBJ Accumulation Mode Oligomerized Biogenic Material Aerosol 252.00
APAH1J Accumulation Mode PAH Product 1 Aerosol 243.00
APAH2J Accumulation Mode PAH Product 2 Aerosol 243.00
APNCOMInon-carbon organic matter (H, O, etc.) attached to POC in aitken mode
Aerosol 220.00
APNCOMJnon-carbon organic matter (H, O, etc.) attached to POC in accumulation mode
Aerosol 220.00
APOCI primary organic carbon in aitken mode Aerosol 220.00
APOCJ primary organic carbon in accumulation mode Aerosol 220.00
ASQTJ Accumulation Mode Sesquiterpene Aerosol Aerosol 378.00
ATOL1J Accumulation Mode Toulene Product 1 Aerosol 168.00
ATOL2J Accumulation Mode Toulene Product 2 Aerosol 168.00
ATRP1J Accumulation Mode Terpene Product 1 Aerosol 168.00
ATRP2J Accumulation Mode Terpene Product 2 Aerosol 168.00
AXYL1J Accumulation Mode Xylene Product 1 Aerosol 192.00
AXYL2J Accumulation Mode Xylene Product 2 Aerosol 192.00
BENZENE Accumulation Mode Xylene Product 2 Gas 78.00
BENZRO2Benzene hydroxyperoxy radical tracker from Benzene and OH reaction;an aerosol precursor
Gas 127.00
BNZHRXN Precursor of Hydro-Benzene Aerosol Material Gas 127.00
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BNZNRXN Precursor of Nitro-Benzene Aerosol Material Gas 127.00
C2O3 Acetylperoxy radical Gas 75.00
CAO2 Peroxy radical from CAT1 Gas 133.00
CAT1 Methyl-catechol Gas 124.00
CL Chlorine atom Gas 35.50
CL2 Molecular chlorine Gas 71.00
CLNO2 Nitryl chloride Gas 81.50
CLO Chlorine monoxide Gas 51.50
CO Carbon monoxide Gas 28.00
CRES Cresol and higher molecular weight phenols Gas 108.00
CRN2 Peroxy radical from nitro-cresol Gas 168.00
CRNO Alkoxy radical from nitro-cresol Gas 152.00
CRO Alkoxy radical from cresol Gas 107.00
CRON Nitro-cresol Gas 153.00
CRPX Nitro-cresol hydroperoxide Gas 169.00
CXO3 C3 and higher acylperoxy radicals Gas 75.00
ETH Ethene Gas 28.00
ETHA Ethane Gas 30.00
ETOH Ethanol Gas 46.00
FACD Formic acid Gas 46.00
FMCL Formyl chloride (HC(O)Cl) Gas 64.50
FORM Formaldehyde Gas 30.00
H2NO3PIJ Fine Mode Dissolved Nitric Acid Gas 64.00
H2NO3PK Coarse Mode Dissolved Nitric Acid Gas 64.00
H2O2 Hydrogen peroxide Gas 34.00
HCL Hydrochloric Acid Gas 36.50
HCO3 Adduct from FORM and HO2 reaction Gas 63.00
HNO3 Nitric acid Gas 63.00
HO2 Hydroperoxy radical Gas 33.00
HOCL Hypochlorous acid Gas 52.50
HONO Nitrous acid Gas 47.00
IOLE Internal olefin carbon bond (R-C=C-R) Gas 48.00
ISOP Isoprene Gas 68.00
ISOPRXN Precursor of Isoprene Aerosol Material Gas 68.00
ISPD Isoprene product (lumped methacrolein, methyl vinyl ketone, etc.) Gas 70.00
MEO2 Methylperoxy radical Gas 47.00
MEOH Methanol Gas 32.00
MEPX Methylhydroperoxide Gas 48.00
MGLY Methylglyoxal and other aromatic products Gas 72.00
N2O5 Dinitrogen pentoxide Gas 108.00
Cb05tucl species table - AMAD
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NO Nitric oxide Gas 30.00
NO2 Nitrogen dioxide Gas 46.00
NO3 Nitrate radical Gas 62.00
NTR Organic nitrate (RNO3) Gas 130.00
O Oxygen atom in the O3(P) electronic state Gas 16.00
O1D Oxygen atom in the O1(D) electronic state Gas 16.00
O3 Ozone Gas 48.00
OH Hydroxyl radical Gas 17.00
OLE Terminal olefin carbon bond (R-C=C) Gas 27.00
OPAN Peroxyacyl nitrate (PAN compound) from OPO3 Gas 161.00
OPEN Aromatic ring opening product (an alkene and aldehyde) Gas 84.00
OPO3 Peroxyacyl radical from OPEN Gas 115.00
PACD Peroxyacetic and higher peroxycarboxylic acids Gas 76.00
PAN Peroxyacetyl nitrate Gas 121.00
PANX C3 and higher peroxyacyl nitrates Gas 121.00
PAR Paraffin carbon bond (C-C) Gas 14.00
PNA Peroxynitric acid (HNO4) Gas 79.00
ROOH Higher organic peroxide Gas 62.00
ROR Secondary alkoxy radical Gas 31.00
SESQ Sesquiterpenes Gas 204.00
SESQRXN Precursor of Sesquiterpenes Aerosol Material Gas 204.00
SO2 Sulfur dioxide Gas 64.00
SULF Sulfuric acid (gaseous) Gas 98.00
SULRXN Precursor of Aerosol Sulfate Gas 98.00
TERP Terpene Gas 136.00
TO2 Toluene-hydroxyl radical adduct Gas 173.00
TOL Toluene and other monoalkyl aromatics Gas 92.00
TOLHRXN Precursor of Hydro-Toulene Aerosol Material Gas 141.00
TOLNRXN Precursor of Nitro-Toulene Aerosol Material Gas 141.00
TOLRO2Toulene hydroxyperoxy radical tracker from TOL and OH reaction;an aerosol precursor
Gas 141.00
TRPRXN Precursor of Terpene Aerosol Material Gas 136.00
XO2 NO to NO2 conversion from alkylperoxy (RO2) radical Gas 1.00
XO2N NO to organic nitrate conversion from alkylperoxy (RO2) radical Gas 1.00
XYL Xylene and other polyalkyl aromatics Gas 106.00
XYLHRXN Precursor of Hydro-Xylene Aerosol Material Gas 155.00
XYLNRXN Precursor of Nitro-Xylene Aerosol Material Gas 155.00
XYLRO2Xylene hydroxyperoxy radical tracker from XYL and OH reaction; an aerosol precursor
Gas 155.00
Cb05tucl species table - AMAD
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Racm2 ae6 v5.1 mech.def - AMAD
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Racm2 ae6 v5.1 mech.def
Information is taken directly from the mech.def file.
Fall-off/pressure dependent reaction rate constants ([M] equals air number density):
For rate constants with ko, kinf, n, F values: k = [ k0[M]/(1+k0[M]/kinf)]FG, where G=1/[1+(log(k0[M]/kinf)/n)-2)]For rate constants with k1, k2: k = k1 + k2 [M]For rate constants with k0, k2, k3: k = k0 + k3[M]/(1+k3[M]/k2)For rate constants with k1, k2, k3: k = k1 + k2[M] + k3
For rate constants with the form A/<PHOT>, k equals A times the photolysis rates, PHOT.
For rate constants with the form A~<HETERO>, k equals A times the heterogeneous rate constant, HETERO.
For rate constants with the form A*K<RCONST>, k equals A times the previously defined rate constant, RCONST.
For rate constants with the form A*E<RCONST>, k equals the previously defined rate constant, RCONST, divided by A.
Units of rate constants give reactions rates in units of molecules cm-3 s-1. Note that T equals air temperature in degrees K in the below table.
Check the species table for the reactants and products used the below reactions.
Label Reaction Rate Const Notes Reference
<R001> O3 = O3P 1.0/<O3O3P_NASA06>
<R002> O3 = O1D 1.0/<O3O1D_NASA06>
<R003> H2O2 = 2.0*HO 1.0/<H2O2_RACM2>
<R004> NO2 = O3P + NO 1.0/<NO2_RACM2>
<R005> NO3 = NO 1.0/<NO3NO_RACM2>
<R006>NO3 = O3P + NO2
1.0/<NO3NO2_RACM2>
<R007>HONO = HO + NO
1.0/<HONO_RACM2>
<R008>HNO3 = HO + NO2
1.0/<HNO3_RACM2>
<R009>
HNO4 = 0.20*HO + 0.80*HO2 + 0.80*NO2 + 0.20*NO3
1.0/<HNO4_RACM2>
<R010> HCHO = CO 1.0/<HCHO_MOL_RACM2>
<R011>HCHO = HO2 + HO2 + CO
1.0/<HCHO_RAD_RACM2>
<R012>ACD = HO2 + MO2 + CO
1.0/<CH3CHO_RACM2>
<R013>ALD = HO2 + ETHP + CO
1.0/<ALD_RACM2>
<R014>ACT = MO2 + ACO3
1.0/<CH3COCH3_RACM2>
<R015>
UALD = 1.22*HO2 + 0.784*ACO3 + 1.22*CO + 0.35*HCHO +
1.0/<UALD_RACM2>
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Racm2 ae6 v5.1 mech.def - AMAD
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0.434*ALD + 0.216*KET
<R016>MEK = 0.50*MO2 + 0.50*ETHP + ACO3
1.0/<MEK_RACM2>
<R017>KET = ETHP + ACO3
1.0/<KET_RACM2>
<R018>HKET = HO2 + ACO3 + HCHO
1.0/<HKET_RACM2>
<R019>
MACR = 0.34*HO + 0.66*HO2 + 0.67*ACO3 + 0.33*MACP + 0.34*XO2 + 0.67*CO + 0.67*HCHO
1.0/<MACR_RACM2>
<R020>
MVK = 0.3*MO2 + 0.3*MACP + 0.7*CO + 0.7*UALD
1.0/<MVK_RACM2>
<R021> GLY = 2*CO 1.0/<GLYH2_RACM2>
<R022>GLY = HCHO + CO
1.0/<GLYF_RACM2>
<R023>GLY = 2*HO2 + 2*CO
1.0/<GLYHX_RACM2>
<R024>MGLY = HO2 + ACO3 + CO
1.0/<MGLY_RACM2>
<R025>
DCB1 = 1.5*HO2 + 0.25*ACO3 + 0.2*XO2 + CO + 0.5*GLY + 0.5*MGLY
1.0/<MGLY_RACM2>
<R026>
DCB2 = 1.5*HO2 + 0.25*ACO3 + 0.2*XO2 + CO + 0.5*GLY + 0.5*MGLY
1.0/<MGLY_RACM2>
<R027>BALD = CHO + HO2 + CO
1.0/<BALD_RACM2>
<R028>OP1 = HO + HO2 + HCHO
1.0/<OP1_RACM2>
<R029>OP2 = HO + HO2 + ALD
1.0/<OP1_RACM2>
<R030> PAA = HO + MO2 1.0/<PAA_RACM2>
<R031>ONIT = HO2 + NO2 + 0.20*ALD + 0.80*KET
1.0/<ONIT_RACM2>
<R032>PAN = ACO3 + NO2
1.0/<PAN1_RACM2>
<R033>PAN = MO2 + NO3
1.0/<PAN2_RACM2>
<R034> O3 + HO = HO2 1.7E-12*exp(-940./T)
Racm2 ae6 v5.1 mech.def - AMAD
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<R035> O3 + HO2 = HO 1.0E-14*exp(-490./T)
<R036> O3 + NO = NO2 1.4E-12*exp(-1310./T)
<R037> O3 + NO2 = NO3 1.4E-13*exp(-2470./T)
<R038>O3P + O2 + M = O3
5.74E-34*(T/300)(-2.6)
<R039> O3P + O3 = 8.0E-12*exp(-2060./T)
<R040> O1D + O2 = O3P 3.2E-11*exp(-67./T)
<R041> O1D + N2 = O3P 2.0E-11*exp(130./T)
<R042>O1D + H2O = 2.0*HO
2.14E-10
<R043> H2 + HO = HO2 7.70E-12*exp(-2100./T)
<R044> HO + HO2 = 4.8E-11*exp(250./T)
<R045>HO2 + HO2 = H2O2
k1=2.2E-13exp(600./T), k2=1.9E-33*exp(980./T)
<R046>HO2 + HO2 + H2O = H2O2
k1=3.08E-34(2800./T), k2=2.59E-54*exp(3180./T)
<R047>H2O2 + HO = HO2
2.9E-12*exp(-160./T)
<R048> NO + O3P = NO2k0=9.0E-32*(T/300)(-1.5), kinf=3.0E-11*(T/300)(0.0), F=0.6, n=1
<R049>NO + HO = HONO
k0=7.0E-31*(T/300)(-2.6), kinf=3.6E-11*(T/300)(-0.1), F=0.6, n=1
<R050>NO + HO2 = NO2 + HO
3.45E-12*exp(270./T)
<R051>NO + HO2 = HNO3
k1=6.095e-14*(T/300)(-1.0)*exp(270.0/T), k2=6.857e-34*(T/300)(1.0)*exp(270.0/T), k3=-5.968e-14*exp(270.0/T)
<R052>NO + NO + O2 = 2.0*NO2
3.3E-39*exp(530./T)
<R053>HONO + HO = NO2
2.5E-12*exp(260./T)
<R054> NO2 + O3P = NO 5.5E-12*exp(188./T)
<R055>NO2 + O3P = NO3
k0=2.5E-31*(T/300)(-1.8), kinf=2.2E-11*(T/300)(-0.7), F=0.6, n=1
<R056>NO2 + HO = HNO3
k0=1.51E-30*(T/300)(-3.0), kinf=2.58E-11*(T/300)(0.0), F=0.6, n=1
<R057>HNO3 + HO = NO3
k0=2.4E-14*exp(460/T), k2=2.7E-17*exp(2199/T), k3=6.5E-34*exp(1335/T)
<R058>NO3 + HO = HO2 + NO2
2.0E-11
Racm2 ae6 v5.1 mech.def - AMAD
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<R059>
NO3 + HO2 = 0.7*HO + 0.7*NO2 + 0.3*HNO3
4.0E-12
<R060>NO3 + NO = 2.0*NO2
1.8E-11*exp(110./T)
<R061>NO3 + NO2 = NO + NO2
4.5E-14*exp(-1260./T)
<R062>NO3 + NO3 = 2.0*NO2
8.5E-13*exp(-2450./T)
<R063>NO3 + NO2 = N2O5
k0=2.0E-30*(T/300)(-4.4), kinf=1.4E-12*(T/300)(-0.7), F=0.6, n=1
<R064>N2O5 = NO2 + NO3
2.70E-27*exp(11000.0/T)*E<R063>
<R065>N2O5 + H2O = 2.0*HNO3
1.0E-22
<R066>NO2 + HO2 = HNO4
k0=2.0E-31*(T/300)(-3.4), kinf=2.9E-12*(T/300)(-1.1), F=0.6, n=1
<R067>HNO4 = HO2 + NO2
2.10E-27*exp(10900.0/T)*E<R066>
<R068>HNO4 + HO = NO2
1.3E-12*exp(380./T)
<R069>SO2 + HO = HO2 + SULF + SULRXN
k0=3.3E-31*(T/300)(-4.3), kinf=1.6E-12*(T/300)(0.0), F=0.6, n=1
<R070> CO + HO = HO2 k1=1.44E-13*exp(0.0)k2=2.88E-33*exp(0.0)
<R071> CH4 + HO = MO2 1.85E-12*exp(-1690./T)
<R072>ETH + HO = ETHP
6.90E-12*exp(-1000./T)
<R073>HC3 + HO = HC3P
7.68E-12*exp(-370./T)
<R074>HC5 + HO = HC5P
1.01E-11*exp(-245./T)
<R075>
HC8 + HO = 0.049*HO2 + 0.951*HC8P + 0.025*ALD + 0.024*HKET
2.82E-11*exp(-273./T)
<R076>ETE + HO = ETEP
k0=1.0E-28*(T/300)(-4.5), kinf=8.8E-12*(T/300)(-0.85), F=0.6, n=1
<R077>OLT + HO = OLTP
5.72E-12*exp(500./T)
<R078> OLI + HO = OLIP 1.33E-11*exp(500./T)
<R079>DIEN + HO = OLIP
1.48E-11*exp(448./T)
Racm2 ae6 v5.1 mech.def - AMAD
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<R080>
ACE + HO = 0.650*HO + 0.350*HO2 + 0.350*CO + 0.650*GLY + 0.350*ORA1
k0=5.5E-30*(T/300)(0.0), kinf=8.3E-13*(T/300)(2.0), F=0.6, n=1
<R081>
BENZENE + HO = 0.648*HO2 + 0.352*BENP + 0.118*EPX + 0.530*PHEN + 1.0*BENZRO2
2.33E-12*exp(-193./T)
<R082>
TOL + HO = 0.177*HO2 + 0.763*TR2 + 0.060*TLP1 + 0.177*CSL + 1.0*TOLRO2
1.81E-12*exp(354./T)
<R083>
XYM + HO = 0.177*HO2 + 0.763*XY2 + 0.060*XYL1 + 0.177*CSL + 0.98*XYLRO2
2.31E-11
<R084>
XYP + HO = 0.177*HO2 + 0.763*XY2 + 0.060*XYL1 + 0.177*CSL + 1.0*XYLRO2
1.43E-11
<R085>
XYO + HO = 0.177*HO2 + 0.763*XYO2 + 0.060*XYL1 + 0.177*CSL + 1.0*XYLRO2
1.36E-11
<R086>ISO + HO = ISOP + ISOPRXN
2.70E-11*exp(390./T)
<R087>API + HO = APIP + TRPRXN
1.21E-11*exp(440./T)
<R088>LIM + HO = LIMP + TRPRXN
4.20E-11*exp(401./T)
<R089>HCHO + HO = HO2 + CO
5.50E-12*exp(125./T)
<R090>ACD + HO = ACO3
4.70E-12*exp(345./T)
<R091>ALD + HO = RCO3
4.90E-12*exp(405./T)
<R092>ACT + HO = ACTP
4.56E-14*(T/300)(3.65)*exp(-427/T)
<R093>MEK + HO = MEKP
1.5E-12*exp(-90./T)
KET + HO = (10./T)
Racm2 ae6 v5.1 mech.def - AMAD
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<R094> KETP
2.8E-12*exp
<R095>HKET + HO = HO2 + MGLY
3.0E-12
<R096>MACR + HO = 0.57*MACP + 0.43*MCP
8.00E-12*exp(380./T)
<R097>MVK + HO = MVKP
2.60E-12*exp(610./T)
<R098>UALD + HO = 0.313*ACO3 + 0.687*UALP
5.77E-12*exp(533./T)
<R099>GLY + HO = HO2 + 2.0*CO
1.1E-11
<R100>MGLY + HO = ACO3 + CO
9.26E-13*exp(830./T)
<R101>
DCB1 + HO = 0.52*HO2 + 0.33*CO + 0.40*ALD + 0.78*KET + 0.10*GLY + 0.01*MGLY
2.8E-11*exp(175./T)
<R102>
DCB2 + HO = 0.52*HO2 + 0.33*CO + 0.13*MEK + 0.10*GLY + 0.01*MGLY + 0.78*OP2
2.8E-11*exp(175./T)
<R103>
DCB3 + HO = 0.56*HO2 + 0.21*MACP + 0.11*CO + 0.27*GLY + 0.01*MGLY + 0.79*OP2
1.00E-11
<R104>BALD + HO = BALP
5.32E-12*exp(243./T)
<R105>
PHEN + HO = 0.73*HO2 + 0.20*ADDC + 0.07*CHO + 0.73*MCT
6.75E-12*exp(405./T)
<R106>
CSL + HO = 0.73*HO2 + 0.20*ADDC + 0.07*CHO + 0.73*MCT
4.65E-11
<R107>EPX + HO = HO2 + XO2 + CO + ALD
2.8E-11*exp(175./T)
<R108>MCT + HO = MCTO
2.05E-10
Racm2 ae6 v5.1 mech.def - AMAD
https://intrawiki.epa.gov/amad/index.php/Racm2_ae6_v5.1_mech.def[12/1/2015 11:24:41 AM]
<R109>MOH + HO = HO2 + HCHO
2.85E-12*exp(-345./T)
<R110>EOH + HO = HO2 + ACD
3.0E-12*exp(20./T)
<R111>
ROH + HO = HO2 + 0.719*ALD + 0.184*ACD
2.6E-12*exp(200./T)
<R112>ETEG + HO = HO2 + ALD
1.47E-11
<R113>
OP1 + HO = 0.35*HO + 0.65*MO2 + 0.35*HCHO
2.9E-12*exp(190./T)
<R114>
OP2 + HO = 0.01*HO + 0.44*HC3P + 0.07*XO2 + 0.08*ALD + 0.41*KET
3.40E-12*exp(190.0/T)
<R115>ISHP + HO = HO + MACR + 0.904*IEPOX
1.0E-10
<R116>MAHP + HO = MACP
3.0E-11
<R117>ORA1 + HO = HO2
4.5E-13
<R118>ORA2 + HO = 0.64*MO2 + 0.36*ORAP
4.0E-14*exp(850./T)
<R119>
PAA + HO = 0.35*HO + 0.65*ACO3 + 0.35*XO2 + 0.35*HCHO
2.93E-12*exp(190./T)
<R120>PAN + HO = XO2 + NO3 + HCHO
4.0E-14
<R121>PPN + HO = XO2 + NO3 + HCHO
4.0E-14
<R122>MPAN + HO = NO2 + HKET
3.2E-11
<R123>ONIT + HO = HC3P + NO2
5.31E-12*exp(-260./T)
<R124>NALD + HO = NO2 + XO2 + HKET
5.6E-12*exp(270./T)
<R125>
ISON + HO = NALD + 0.07*HKET + 0.07*HCHO
1.3E-11
ETE + O3 = 0.08*HO +
Racm2 ae6 v5.1 mech.def - AMAD
https://intrawiki.epa.gov/amad/index.php/Racm2_ae6_v5.1_mech.def[12/1/2015 11:24:41 AM]
<R126> 0.15*HO2 + 0.43*CO + HCHO + 0.37*ORA1
9.14E-15*exp(-2580./T)
<R127>
OLT + O3 = 0.22*HO + 0.32*HO2 + 0.08*MO2 + 0.06*ETHP + 0.04*HC3P + 0.02*HC5P + 0.068*H2O2 + 0.43*CO + 0.02*ETH + 0.015*HC3 + 0.006*HC5 + 0.032*BENZENE + 0.56*HCHO + 0.01*ACD + 0.44*ALD + 0.03*ACT + 0.02*BALD + 0.06*MEK + 0.01*HKET + 0.03*ORA1 + 0.06*ORA2
4.33E-15*exp(-1800.0/T)
<R128>
OLI + O3 = 0.46*HO + 0.07*HO2 + 0.32*MO2 + 0.07*ETHP + 0.04*HC3P + 0.09*ACO3 + 0.37*CO + 0.026*H2O2 + 0.01*ETH + 0.01*HC3 + 0.09*HCHO + 0.457*ACD + 0.73*ALD + 0.11*ACT + 0.017*KET + 0.044*HKET + 0.017*ORA2
4.40E-15*exp(-845.0/T)
<R129>
DIEN + O3 = 0.09*O3P + 0.28*HO + 0.30*HO2 + 0.03*MO2 + 0.15*ACO3 + 0.02*KETP + 0.13*XO2 + 0.001*H2O2 + 0.36*CO + 0.35*OLT + 0.90*HCHO +
1.34E-14*exp(-2283.0/T)
Racm2 ae6 v5.1 mech.def - AMAD
https://intrawiki.epa.gov/amad/index.php/Racm2_ae6_v5.1_mech.def[12/1/2015 11:24:41 AM]
0.39*MACR + 0.15*ORA1
<R130>
ISO + O3 = 0.25*HO + 0.25*HO2 + 0.08*MO2 + 0.1*ACO3 + 0.1*MACP + 0.09*H2O2 + 0.14*CO + 0.58*HCHO + 0.461*MACR + 0.189*MVK + 0.28*ORA1 + 0.153*OLT
7.86E-15*exp(-1913./T)
<R131>
API + O3 = 0.85*HO + 0.10*HO2 + 0.20*ETHP + 0.42*KETP + 0.02*H2O2 + 0.14*CO + 0.65*ALD + 0.53*KET + 1.0*TRPRXN
5.0E-16*exp(-530./T)
<R132>
LIM + O3 = 0.85*HO + 0.10*HO2 + 0.16*ETHP + 0.42*KETP + 0.02*H2O2 + 0.14*CO + 0.46*OLT + 0.04*HCHO + 0.79*MACR + 0.01*ORA1 + 0.07*ORA2 + 1.0*TRPRXN
2.95E-15*exp(-783./T)
<R133>
MACR + O3 = 0.19*HO + 0.14*HO2 + 0.10*ACO3 + 0.22*CO + 0.50*MGLY + 0.45*ORA1
1.36E-15*exp(-2112./T)
<R134>
MVK + O3 = 0.16*HO + 0.11*HO2 + 0.28*ACO3 + 0.01*XO2 + 0.56*CO + 0.10*HCHO + 0.54*MGLY + 0.07*ORA1 + 0.07*ORA2 +
8.50E-16*exp(-1520./T)
Racm2 ae6 v5.1 mech.def - AMAD
https://intrawiki.epa.gov/amad/index.php/Racm2_ae6_v5.1_mech.def[12/1/2015 11:24:41 AM]
0.10*ALD
<R135>
UALD + O3 = 0.100*HO + 0.072*HO2 + 0.008*MO2 + 0.002*ACO3 + 0.10*XO2 + 0.243*CO + 0.080*HCHO + 0.420*ACD + 0.028*KET + 0.491*GLY + 0.003*MGLY + 0.044*ORA1
1.66E-18
<R136>
DCB1 + O3 = 0.05*HO + HO2 + 0.60*RCO3 + 0.60*XO2 + 1.50*CO + 0.05*HCHO + 0.05*GLY + 0.08*MGLY + 0.65*OP2
2.0E-16
<R137>
DCB2 + O3 = 0.05*HO + HO2 + 0.60*RCO3 + 0.60*XO2 + 1.50*CO + 0.05*HCHO + 0.05*GLY + 0.08*MGLY + 0.70*DCB1 + 0.65*OP2
2.0E-16
<R138>
DCB3 + O3 = 0.05*HO + HO2 + 1.50*CO + 0.48*GLY + 0.70*DCB1 + 0.25*ORA1 + 0.25*ORA2 + 0.11*PAA
9.0E-17
<R139>
EPX + O3 = 0.05*HO + 1.5*HO2 + 1.5*CO + 0.85*BALD + GLY
5.0E-16
<R140>MCTO + O3 = MCTP
2.86E-13
<R141>ETE + NO3 = 0.80*OLNN + 0.20*OLND
4.392E-13*(T/300)(2.0)*exp(-2282.0/T)
<R142>OLT + NO3 = 0.43*OLNN + 0.57*OLND
1.79E-13*exp(-450./T)
Racm2 ae6 v5.1 mech.def - AMAD
https://intrawiki.epa.gov/amad/index.php/Racm2_ae6_v5.1_mech.def[12/1/2015 11:24:41 AM]
<R143>OLI + NO3 = 0.11*OLNN + 0.89*OLND
8.64E-13*exp(450./T)
<R144>
DIEN + NO3 = 0.90*OLNN + 0.10*OLND + 0.90*MACR
1.0E-13
<R145>ISO + NO3 = ISON + ISOPRXN
3.03E-12*exp(-446./T)
<R146>
API + NO3 = 0.10*OLNN + 0.90*OLND + 1.0*TRPRXN
1.19E-12*exp(490./T)
<R147>
LIM + NO3 = 0.71*OLNN + 0.29*OLND + 1.0*TRPRXN
1.22E-11
<R148>HCHO + NO3 = HO2 + CO + HNO3
2.0E-12*exp(-2440./T)
<R149>ACD + NO3 = ACO3 + HNO3
1.4E-12*exp(-1900./T)
<R150>ALD + NO3 = RCO3 + HNO3
3.76E-12*exp(-1900./T)
<R151>
MACR + NO3 = 0.68*HCHO + 0.32*MACP + 0.68*XO2 + 0.68*MGLY + 0.32*HNO3 + 0.68*NO2
3.40E-15
<R152>
UALD + NO3 = HO2 + XO2 + 0.668*CO + 0.332*HCHO + 0.332*ALD + ONIT
5.02E-13*exp(-1076./T)
<R153>GLY + NO3 = HO2 + 2.0*CO + HNO3
2.90E-12*exp(-1900./T)
<R154>MGLY + NO3 = ACO3 + CO + HNO3
3.76E-12*exp(-1900./T)
<R155>
PHEN + NO3 = 0.4*CHO + 0.1*ADDC + 0.5*ADCN + 0.5*HNO3
3.78E-12
<R156>
CSL + NO3 = 0.4*CHO + 0.1*ADDC + 0.5*ADCN +
1.06E-12
Racm2 ae6 v5.1 mech.def - AMAD
https://intrawiki.epa.gov/amad/index.php/Racm2_ae6_v5.1_mech.def[12/1/2015 11:24:41 AM]
0.5*HNO3
<R157>
EPX + NO3 = 0.50*HO + 1.50*HO2 + 1.50*CO + GLY + 0.50*NO2 + 0.50*HNO3
2.87E-13*exp(-1000./T)
<R158>MCT + NO3 = MCTO + HNO3
2.01E-10
<R159>MPAN + NO3 = MACP + NO2
2.2E-14*exp(-500./T)
<R160>
TR2 = 0.28*HO + 0.29*HO2 + 0.28*TOLP + 0.15*PER1 + 0.28*DCB2 + 0.01*CSL + 0.28*EPX
1.0E + 03
<R161>
TOLP = 0.49*HO + 0.01*HO2 + 0.50*PER1 + 0.49*DCB2 + 0.01*CSL
1.0E + 03
<R162>
XY2 = 0.158*HO + 0.308*HO2 + 0.250*RCO3 + 0.308*XYLP + 0.150*PER2 + 0.224*DCB2 + 0.010*CSL + 0.840*EPX
1.00E + 03
<R163>
XYLP = 0.390*HO + 0.010*HO2 + 0.300*PER2 + 0.490*DCB2 + 0.010*CSL
1.0E + 03
<R164>
XYO2 = 0.158*HO + 0.308*HO2 + 0.250*RCO3 + 0.150*PER2 + 0.308*XYOP + 0.224*DCB2 + 0.010*CSL + 0.840*EPX
1.0E + 03
<R165>
XYOP = 0.390*HO + 0.010*HO2 + 0.500*PER2 + 0.490*DCB2 + 0.010*CSL
1.0E + 03
<R166>ACO3 + NO2 = PAN
k0=9.7E-29*(T/300)(-5.6), kinf=9.3E-12*(T/300)(-1.5),
Racm2 ae6 v5.1 mech.def - AMAD
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F=0.6, n=1
<R167>PAN = ACO3 + NO2
9.00E-29*exp(14000.0/T)*E<R166>
<R168>RCO3 + NO2 = PPN
k0=9.7E-29*(T/300)(-5.6), kinf=9.3E-12*(T/300)(-1.5), F=0.6, n=1
<R169>PPN = RCO3 + NO2
9.00E-29*exp(14000.0/T)*E<R168>
<R170>MACP + NO2 = MPAN
2.80E-12*exp(181./T)
<R171>MPAN = MACP + NO2
1.60E + 16*exp(-13486./T)
<R172>MO2 + NO = HO2 + NO2 + HCHO
2.80E-12*exp(300./T)
<R173>ETHP + NO = HO2 + NO2 + ACD
2.6E-12*exp(365./T)
<R174>
HC3P + NO = 0.660*HO2 + 0.131*MO2 + 0.048*ETHP + 0.089*XO2 + 0.935*NO2 + 0.504*ACD + 0.132*ALD + 0.165*ACT + 0.042*MEK + 0.065*ONIT
4.0E-12
<R175>
HC5P + NO = 0.200*HO2 + 0.051*MO2 + 0.231*ETHP + 0.235*XO2 + 0.864*NO2 + 0.018*HCHO + 0.045*ACD + 0.203*ALD + 0.033*MEK + 0.217*ACT + 0.033*KET + 0.272*HKET + 0.136*ONIT
4.0E-12
<R176>
HC8P + NO = 0.606*HO2 + 0.133*ETHP + 0.416*XO2 + 0.739*NO2 + 0.150*ALD + 0.642*KET + 0.261*ONIT
4.00E-12
<R177>
ETEP + NO = HO2 + NO2 +
9.0E-12
Racm2 ae6 v5.1 mech.def - AMAD
https://intrawiki.epa.gov/amad/index.php/Racm2_ae6_v5.1_mech.def[12/1/2015 11:24:41 AM]
1.6*HCHO + 0.2*ALD
<R178>
OLTP + NO = 0.78*HO2 + 0.97*NO2 + 0.78*HCHO + 0.012*ACD + 0.44*ALD + 0.06*ACT + 0.13*MEK + 0.03*ONIT
4.00E-12
<R179>
OLIP + NO = 0.83*HO2 + 0.95*NO2 + 0.81*ACD + 0.68*ALD + 0.20*ACT + 0.09*KET + 0.02*HKET + 0.05*ONIT
4.00E-12
<R180>
BENP + NO = 0.918*HO2 + 0.918*NO2 + 0.459*DCB2 + 0.459*DCB3 + 0.918*GLY + 0.082*ONIT
2.54E-12*exp(360./T)
<R181>TLP1 + NO = NO2 + BALD
4.0E-12
<R182>
TOLP + NO = 0.95*HO2 + 0.95*NO2 + 0.95*DCB2 + 0.05*ONIT
2.7E-12*exp(360./T)
<R183>
PER1 + NO = 0.50*HO2 + 0.95*NO2 + 0.50*BALD + 0.50*MGLY + 0.50*DCB1 + 0.05*ONIT
2.70E-12*exp(360./T)
<R184>XYL1 + NO = NO2 + BALD
4.0E-12
<R185>
XYLP + NO = 0.95*HO2 + 0.95*NO2 + 0.95*DCB3 + 0.05*ONIT
2.7E-12*exp(360./T)
<R186>
PER2 + NO = 0.95*HO2 + 0.95*NO2 + 0.95*MGLY + 0.95*DCB1 + 1.05*DCB3 +
2.70E-12*exp(360./T)
Racm2 ae6 v5.1 mech.def - AMAD
https://intrawiki.epa.gov/amad/index.php/Racm2_ae6_v5.1_mech.def[12/1/2015 11:24:41 AM]
0.05*ONIT
<R187>
XYOP + NO = 0.95*HO2 + 0.95*NO2 + 0.350*GLY + 0.600*MGLY + 0.700*DCB1 + 0.073*DCB2 + 0.177*DCB3 + 0.05*ONIT
2.7E-12*exp(360./T)
<R188>
ISOP + NO = 0.880*HO2 + 0.880*NO2 + 0.200*HCHO + 0.280*MACR + 0.440*MVK + 0.120*ISON + 0.021*GLY + 0.029*HKET + 0.027*ALD
2.43E-12*exp(360./T)
<R189>
APIP + NO = 0.82*HO2 + 0.82*NO2 + 0.23*HCHO + 0.43*ALD + 0.11*ACT + 0.44*KET + 0.07*ORA1 + 0.18*ONIT
4.0E-12
<R190>
LIMP + NO = 1.00*HO2 + 0.68*UALD + 0.43*HCHO + 0.07*ORA1 + 1.00*NO2 + 0.05*OLI
4.0E-12
<R191>ACO3 + NO = MO2 + NO2
8.1E-12*exp(270./T)
<R192>RCO3 + NO = ETHP + NO2
8.1E-12*exp(270./T)
<R193>ACTP + NO = ACO3 + NO2 + HCHO
2.9E-12*exp(300./T)
<R194>
MEKP + NO = 0.67*HO2 + NO2 + 0.33*HCHO + 0.67*DCB1
4.0E-12
<R195>
KETP + NO = 0.77*HO2 + 0.23*ACO3 + 0.16*XO2 + NO2 + 0.46*ALD + 0.54*MGLY
4.0E-12
MACP + NO =
Racm2 ae6 v5.1 mech.def - AMAD
https://intrawiki.epa.gov/amad/index.php/Racm2_ae6_v5.1_mech.def[12/1/2015 11:24:41 AM]
<R196> 0.65*MO2 + 0.35*ACO3 + NO2 + 0.65*CO + 0.65*HCHO
2.54E-12*exp(360./T)
<R197>
MCP + NO = NO2 + 0.50*HO2 + 0.50*HCHO + HKET
2.54E-12*exp(360./T)
<R198>
MVKP + NO = 0.3*HO2 + 0.7*ACO3 + 0.7*XO2 + NO2 + 0.3*HCHO + 0.7*ALD + 0.3*MGLY
2.54E-12*exp(360./T)
<R199>
UALP + NO = HO2 + NO2 + 0.61*CO + 0.03*HCHO + 0.27*ALD + 0.18*GLY + 0.7*KET + 0.21*MGLY
2.54E-12*exp(360./T)
<R200>BALP + NO = BAL1 + NO2
4.0E-12
<R201>BAL1 + NO = BAL2 + NO2
4.0E-12
<R202>
ADDC + NO = HO2 + NO2 + 0.32*HKET + 0.68*GLY + 0.68*OP2
2.7E-12*exp(360./T)
<R203>MCTP + NO = MCTO + NO2
2.7E-12*exp(360./T)
<R204>ORAP + NO = NO2 + GLY + HO2
4.0E-12
<R205>OLNN + NO = NO2 + HO2 + ONIT
4.0E-12
<R206>
OLND + NO = 2.00*NO2 + 0.287*HCHO + 1.24*ALD + 0.464*KET
4.0E-12
<R207>ADCN + NO = 2.0*NO2 + GLY + OP2
2.7E-12*exp(360./T)
<R208> XO2 + NO = NO2 4.0E-12
<R209>BAL2 + NO2 = ONIT
2.0E-11
<R210>CHO + NO2 = ONIT
2.0E-11
Racm2 ae6 v5.1 mech.def - AMAD
https://intrawiki.epa.gov/amad/index.php/Racm2_ae6_v5.1_mech.def[12/1/2015 11:24:41 AM]
<R211>MCTO + NO2 = ONIT
2.08E-12
<R212>MO2 + HO2 = OP1
4.1E-13*exp(750./T)
<R213>ETHP + HO2 = OP2
7.5E-13*exp(700./T)
<R214>HC3P + HO2 = OP2
1.66E-13*exp(1300./T)
<R215>HC5P + HO2 = OP2
1.66E-13*exp(1300./T)
<R216>HC8P + HO2 = OP2
1.66E-13*exp(1300./T)
<R217>ETEP + HO2 = OP2
1.90E-13*exp(1300./T)
<R218>OLTP + HO2 = OP2
1.66E-13*exp(1300./T)
<R219>OLIP + HO2 = OP2
1.66E-13*exp(1300./T)
<R220>BENP + HO2 = OP2
2.91E-13*exp(1300./T)
<R221>TLP1 + HO2 = OP2
3.75E-13*exp(980./T)
<R222>TOLP + HO2 = OP2
3.75E-13*exp(980./T)
<R223>PER1 + HO2 = OP2
3.75E-13*exp(980./T)
<R224>XYL1 + HO2 = OP2
3.75E-13*exp(980./T)
<R225>XYLP + HO2 = OP2
3.75E-13*exp(980./T)
<R226>PER2 + HO2 = OP2
3.75E-13*exp(980./T)
<R227>XYOP + HO2 = OP2
3.75E-13*exp(980./T)
<R228>ISOP + HO2 = ISHP
2.05E-13*exp(1300./T)
<R229>APIP + HO2 = OP2
1.5E-11
<R230>LIMP + HO2 = OP2
1.5E-11
<R231>
ACO3 + HO2 = 0.44*HO + 0.44*MO2 + 0.15*ORA2 + 0.41*PAA
4.3E-13*exp(1040./T)
<R232>
RCO3 + HO2 = 0.44*HO + 0.44*ETHP + 0.15*ORA2 + 0.41*PAA
4.3E-13*exp(1040./T)
ACTP + HO2 =
Racm2 ae6 v5.1 mech.def - AMAD
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<R233> 0.150*HO + 0.150*ACO3 + 0.150*HCHO + 0.850*OP2
1.15E-13*exp(1300./T)
<R234>MEKP + HO2 = OP2
1.15E-13*exp(1300./T)
<R235>KETP + HO2 = OP2
1.15E-13*exp(1300./T)
<R236>MACP + HO2 = MAHP
1.82E-13*exp(1300./T)
<R237>MCP + HO2 = MAHP
1.82E-13*exp(1300./T)
<R238>MVKP + HO2 = OP2
2.91E-13*exp(1300./T)
<R239>UALP + HO2 = OP2
2.91E-13*exp(1300./T)
<R240>ADDC + HO2 = OP2
3.75E-13*exp(980./T)
<R241>CHO + HO2 = CSL
1.00E-11
<R242>MCTP + HO2 = OP2
3.75E-13*exp(980./T)
<R243>ORAP + HO2 = OP2
1.15E-13*exp(1300./T)
<R244>OLNN + HO2 = ONIT
1.66E-13*exp(1300./T)
<R245>OLND + HO2 = ONIT
1.66E-13*exp(1300./T)
<R246>ADCN + HO2 = OP2
3.75E-13*exp(980./T)
<R247>XO2 + HO2 = OP2
1.66E-13*exp(1300./T)
<R248>
MO2 + MO2 = 0.74*HO2 + 1.37*HCHO + 0.63*MOH
9.5E-14*exp(390./T)
<R249>
ETHP + MO2 = HO2 + 0.75*HCHO + 0.75*ACD + 0.250*MOH + 0.250*EOH
1.18E-13*exp(158./T)
<R250>
HC3P + MO2 = 0.894*HO2 + 0.080*MO2 + 0.026*ETHP + 0.026*XO2 + 0.827*HCHO + 0.198*ALD + 0.497*KET + 0.050*GLY + 0.250*MOH +
9.46E-14*exp(431./T)
Racm2 ae6 v5.1 mech.def - AMAD
https://intrawiki.epa.gov/amad/index.php/Racm2_ae6_v5.1_mech.def[12/1/2015 11:24:41 AM]
0.250*ROH
<R251>
HC5P + MO2 = 0.842*HO2 + 0.018*MO2 + 0.140*ETHP + 0.191*XO2 + 0.777*HCHO + 0.251*ALD + 0.618*KET + 0.250*MOH + 0.250*ROH
1.0E-13*exp(467./T)
<R252>
HC8P + MO2 = 0.910*HO2 + 0.090*ETHP + 0.281*XO2 + 0.750*HCHO + 0.197*ALD + 0.652*KET + 0.250*MOH + 0.250*ROH
4.34E-14*exp(633./T)
<R253>
ETEP + MO2 = HO2 + 1.95*HCHO + 0.15*ALD + 0.250*MOH + 0.250*ETEG
1.71E-13*exp(708./T)
<R254>
OLTP + MO2 = HO2 + 1.50*HCHO + 0.705*ALD + 0.045*KET + 0.250*MOH + 0.250*ROH
1.46E-13*exp(708./T)
<R255>
OLIP + MO2 = HO2 + 0.750*HCHO + 1.28*ALD + 0.218*KET + 0.250*MOH + 0.250*ROH
9.18E-14*exp(708./T)
<R256>
BENP + MO2 = 1.60*HO2 + 0.459*DCB3 + HCHO + 0.459*DCB2 + 0.600*GLY
3.56E-14*exp(708./T)
<R257>TLP1 + MO2 = HO2 + HCHO + BALD
3.56E-14*exp(708./T)
<R258>
TOLP + MO2 = 2.0*HO2 + HCHO + 0.271*GLY + DCB2
3.56E-14*exp(708./T)
Racm2 ae6 v5.1 mech.def - AMAD
https://intrawiki.epa.gov/amad/index.php/Racm2_ae6_v5.1_mech.def[12/1/2015 11:24:41 AM]
<R259>
PER1 + MO2 = 2.0*HO2 + HCHO + MGLY + DCB1
3.56E-14*exp(708./T)
<R260>XYL1 + MO2 = HO2 + HCHO + BALD
3.56E-14*exp(708./T)
<R261>XYLP + MO2 = 2.0*HO2 + HCHO + DCB2
3.56E-14*exp(708./T)
<R262>
PER2 + MO2 = 2.0*HO2 + HCHO + MGLY + DCB1 + 1.05*DCB3
3.56E-14*exp(708./T)
<R263>
XYOP + MO2 = 2.0*HO2 + HCHO + 0.368*GLY + 0.632*MGLY + 0.737*DCB1 + 0.077*DCB2 + 0.186*DCB3
3.56E-14*exp(708./T)
<R264>
ISOP + MO2 = HO2 + 1.31*HCHO + 0.159*MACR + 0.250*MVK + 0.250*MOH + 0.250*ROH + 0.023*ALD + 0.018*GLY + 0.016*HKET
3.4E-14*exp(221./T)
<R265>
APIP + MO2 = HO2 + 0.750*HCHO + 0.750*ALD + 0.750*KET + 0.250*MOH + 0.250*ROH
3.56E-14*exp(708./T)
<R266>
LIMP + MO2 = HO2 + 1.04*HCHO + 0.192*OLI + 0.308*MACR + 0.250*MOH + 0.250*ROH
3.56E-14*exp(708./T)
<R267>
ACO3 + MO2 = 0.9*HO2 + 0.9*MO2 + HCHO + 0.1*ORA2
2.0E-11*exp(500./T)
RCO3 + MO2 = 0.9*HO2 +
(500./T)
Racm2 ae6 v5.1 mech.def - AMAD
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<R268> 0.9*MO2 + HCHO + 0.1*ORA2
2.0E-11*exp
<R269>
ACTP + MO2 = 0.50*HO2 + 0.50*ACO3 + 1.50*HCHO + 0.25*MOH + 0.25*ROH + 0.125*ORA2
7.5E-13*exp(500./T)
<R270>
MEKP + MO2 = 0.834*HO2 + HCHO + 0.334*DCB1 + 0.25*MOH + 0.25*ROH
6.91E-13*exp(508./T)
<R271>
KETP + MO2 = HO2 + 0.75*HCHO + 0.50*DCB1 + 0.25*MOH + 0.25*ROH
6.91E-13*exp(508./T)
<R272>
MACP + MO2 = 0.50*HO2 + 0.269*ACO3 + 0.500*CO + 1.66*HCHO + 0.067*ORA2 + 0.250*MO2 + 0.250*MOH + 0.250*ROH
3.4E-14*exp(221./T)
<R273>
MCP + MO2 = NO2 + HO2 + 1.50*HCHO + 0.50*HKET + 0.250*MOH + 0.250*ROH
3.4E-14*exp(221./T)
<R274>
MVKP + MO2 = HO2 + 1.16*ACO3 + 1.16*XO2 + 1.5*HCHO + 1.75*ALD + 0.500*MGLY + 0.250*MOH + 0.250*ROH + 0.292*ORA2
8.37E-14
<R275>
UALP + MO2 = HO2 + 0.305*CO + 0.773*HCHO + 0.203*ALD + 0.525*KET + 0.135*GLY + 0.105*MGLY + 0.250*MOH +
3.4E-14*exp(221./T)
Racm2 ae6 v5.1 mech.def - AMAD
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0.250*ROH
<R276>BALP + MO2 = HO2 + BAL1 + HCHO
3.56E-14*exp(708./T)
<R277>BAL1 + MO2 = HO2 + BAL2 + HCHO
3.56E-14*exp(708./T)
<R278>
ADDC + MO2 = 2.0*HO2 + HCHO + 0.32*HKET + 0.68*GLY + 0.68*OP2
3.56E-14*exp(708./T)
<R279>MCTP + MO2 = HO2 + MCTO + HCHO
3.56E-14*exp(708./T)
<R280>ORAP + MO2 = HCHO + HO2 + GLY
7.50E-13*exp(500./T)
<R281>OLNN + MO2 = 2.00*HO2 + HCHO + ONIT
1.6E-13*exp(708./T)
<R282>
OLND + MO2 = 0.500*HO2 + 0.500*NO2 + 0.965*HCHO + 0.930*ALD + 0.348*KET + 0.250*MOH + 0.250*ROH + 0.500*ONIT
9.68E-14*exp(708./T)
<R283>
ADCN + MO2 = HO2 + 0.7*NO2 + HCHO + 0.7*GLY + 0.7*OP2 + 0.3*ONIT
3.56E-14
<R284>XO2 + MO2 = HO2 + HCHO
5.99E-15*exp(1510./T)
<R285>
ETHP + ACO3 = 0.500*HO2 + 0.5*MO2 + ACD + 0.5*ORA2
1.03E-12*exp(211./T)
<R286>
HC3P + ACO3 = 0.394*HO2 + 0.580*MO2 + 0.026*ETHP + 0.026*XO2 + 0.130*HCHO + 0.273*ALD + 0.662*KET + 0.067*GLY + 0.500*ORA2
6.9E-13*exp(460./T)
HC5P + ACO3 =
Racm2 ae6 v5.1 mech.def - AMAD
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<R287>
0.342*HO2 + 0.518*MO2 + 0.140*ETHP + 0.191*XO2 + 0.042*HCHO + 0.381*ALD + 0.824*KET + 0.500*ORA2
5.59E-13*exp(522./T)
<R288>
HC8P + ACO3 = 0.303*HO2 + 0.500*MO2 + 0.067*ETHP + 0.208*XO2 + 0.217*ALD + 0.642*KET + 0.495*ORA2
2.47E-13*exp(683./T)
<R289>
ETEP + ACO3 = 0.5*HO2 + 0.5*MO2 + 1.6*HCHO + 0.2*ALD + 0.5*ORA2
9.48E-13*exp(765./T)
<R290>
OLTP + ACO3 = 0.500*HO2 + 0.500*MO2 + HCHO + 0.940*ALD + 0.060*KET + 0.500*ORA2
8.11E-13*exp(765./T)
<R291>
OLIP + ACO3 = 0.500*HO2 + 0.500*MO2 + 1.71*ALD + 0.290*KET + 0.500*ORA2
5.09E-13*exp(765./T)
<R292>
BENP + ACO3 = 0.60*HO2 + MO2 + 0.459*DCB2 + 0.458*DCB3 + 0.600*GLY
7.4E-13*exp(765./T)
<R293>TLP1 + ACO3 = MO2 + BALD
7.4E-13*exp(765./T)
<R294>TOLP + ACO3 = HO2 + MO2 + DCB2
7.4E-13*exp(765./T)
<R295>PER1 + ACO3 = HO2 + MO2 + MGLY + DCB1
7.4E-13*exp(765./T)
<R296>XYL1 + ACO3 = MO2 + BALD
7.4E-13*exp(765./T)
<R297>XYLP + ACO3 = HO2 + MO2 + DCB2
7.4E-13*exp(765./T)
PER2 + ACO3 =
Racm2 ae6 v5.1 mech.def - AMAD
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<R298> HO2 + MO2 + MGLY + DCB1 + 1.05*DCB3
7.4E-13*exp(765./T)
<R299>
XYOP + ACO3 = HO2 + MO2 + 0.368*GLY + 0.632*MGLY + 0.737*DCB1 + 0.077*DCB2 + 0.186*DCB3
7.4E-13*exp(765./T)
<R300>
ISOP + ACO3 = 0.5*HO2 + 0.5*MO2 + 1.048*HCHO + 0.219*MACR + 0.305*MVK + 0.5*ORA2
8.4E-14*exp(221./T)
<R301>
APIP + ACO3 = 0.5*HO2 + 0.5*MO2 + ALD + KET + ORA2
7.4E-13*exp(765./T)
<R302>
LIMP + ACO3 = 0.5*HO2 + 0.5*MO2 + 0.192*OLI + 0.385*HCHO + 0.308*MACR + 0.5*ORA2
7.4E-13*exp(765./T)
<R303>ACO3 + ACO3 = 2.0*MO2
2.5E-12*exp(500./T)
<R304>RCO3 + ACO3 = MO2 + ETHP
2.5E-12*exp(500./T)
<R305>
ACTP + ACO3 = 0.50*MO2 + 0.50*ACO3 + HCHO + 0.75*ORA2
7.51E-13*exp(565./T)
<R306>
MEKP + ACO3 = 0.33*HO2 + 0.50*MO2 + 0.33*HCHO + 0.334*DCB1 + 0.50*ORA2
7.51E-13*exp(565./T)
<R307>
KETP + ACO3 = 0.50*HO2 + 0.50*MO2 + 0.50*DCB1 + 0.50*ORA2
7.51E-13*exp(565./T)
<R308>
MACP + ACO3 = 0.635*ORA2 + 0.50*MO2 + 0.269*ACO3 + 0.500*CO + HCHO
8.4E-14*exp(221./T)
Racm2 ae6 v5.1 mech.def - AMAD
https://intrawiki.epa.gov/amad/index.php/Racm2_ae6_v5.1_mech.def[12/1/2015 11:24:41 AM]
<R309>
MCP + ACO3 = NO2 + 0.50*HO2 + HCHO + 0.5*HKET + 0.5*MO2 + 0.5*ORA2
8.4E-14*exp(221./T)
<R310>
MVKP + ACO3 = 0.5*HO2 + 0.5*MO2 + 1.16*ACO3 + 1.16*XO2 + HCHO + 2.3*ALD + 0.5*MGLY + 1.083*ORA2
1.68E-12*exp(500./T)
<R311>
UALP + ACO3 = 0.5*HO2 + 0.5*MO2 + 0.5*CO + 0.030*HCHO + 0.27*ALD + 0.7*KET + 0.18*GLY + 0.105*MGLY + 0.5*ORA2
1.68E-12*exp(500./T)
<R312>BALP + ACO3 = MO2 + BAL1
7.4E-13*exp(765./T)
<R313>BAL1 + ACO3 = MO2 + BAL2
7.4E-13*exp(765./T)
<R314>
ADDC + ACO3 = 2.00*HO2 + MO2 + 0.32*HKET + 0.68*GLY + 0.68*OP2
7.4E-13*exp(708./T)
<R315>MCTP + ACO3 = HO2 + MO2 + MCTO
7.4E-13*exp(708./T)
<R316>ORAP + ACO3 = MO2 + GLY
7.51E-13*exp(565./T)
<R317>OLNN + ACO3 = HO2 + MO2 + ONIT
8.85E-13*exp(765./T)
<R318>
OLND + ACO3 = 0.500*MO2 + NO2 + 0.287*HCHO + 1.24*ALD + 0.464*KET + 0.500*ORA2
5.37E-13*exp(765./T)
<R319>
ADCN + ACO3 = HO2 + MO2 + 0.7*NO2 + 0.7*GLY + 0.7*OP2 +
7.4E-13*exp(708./T)
Racm2 ae6 v5.1 mech.def - AMAD
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0.3*ONIT
<R320>XO2 + ACO3 = MO2
3.4E-14*exp(1560./T)
<R321>RCO3 + RCO3 = 2.0*ETHP
2.50E-12*exp(500.0/T)
<R322>MO2 + NO3 = HO2 + HCHO + NO2
1.20E-12
<R323>ETHP + NO3 = HO2 + NO2 + ACD
1.2E-12
<R324>
HC3P + NO3 = 0.254*HO2 + 0.140*MO2 + 0.092*XO2 + 0.503*ETHP + NO2 + 0.519*ACD + 0.147*ALD + 0.075*MEK + 0.095*ACT
1.20E-12
<R325>
HC5P + NO3 = 0.488*HO2 + 0.055*MO2 + 0.280*ETHP + 0.485*XO2 + NO2 + 0.024*HCHO + 0.241*ALD + 0.060*KET + 0.063*MEK + 0.247*ACT + 0.048*ACD + 0.275*HKET
1.20E-12
<R326>
HC8P + NO3 = 0.820*HO2 + 0.180*ETHP + 0.563*XO2 + NO2 + 0.203*ALD + 0.869*KET
1.2E-12
<R327>
ETEP + NO3 = HO2 + NO2 + 1.6*HCHO + 0.2*ALD
1.2E-12
<R328>
OLTP + NO3 = 0.47*ALD + 0.79*HCHO + 0.79*HO2 + NO2 + 0.18*MEK + 0.02*ACD + 0.09*ACT
1.20E-12
OLIP + NO3 = 0.86*HO2 +
Racm2 ae6 v5.1 mech.def - AMAD
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<R329> 0.72*ALD + 0.11*KET + NO2 + 0.20*ACT + 0.85*ACD + 0.04*HKET
1.20E-12
<R330>
BENP + NO3 = HO2 + NO2 + 0.50*DCB2 + 0.50*DCB3 + GLY
1.20E-12
<R331>TLP1 + NO3 = NO2 + BALD
1.2E-12
<R332>TOLP + NO3 = HO2 + NO2 + DCB2
1.2E-12
<R333>
PER1 + NO3 = 0.50*HO2 + NO2 + 0.50*MGLY + 0.50*DCB1 + 0.50*BALD
1.2E-12
<R334>XYL1 + NO3 = NO2 + BALD
1.2E-12
<R335>XYLP + NO3 = HO2 + NO2 + DCB3
1.2E-12
<R336>
PER2 + NO3 = HO2 + NO2 + MGLY + DCB1 + 1.05*DCB3
1.2E-12
<R337>
XYOP + NO3 = HO2 + NO2 + 0.368*GLY + 0.632*MGLY + 0.737*DCB1 + 0.077*DCB2 + 0.186*DCB3
1.2E-12
<R338>
ISOP + NO3 = HO2 + NO2 + 0.75*HCHO + 0.318*MACR + 0.500*MVK + 0.024*GLY + 0.033*HKET + 0.031*ALD
1.2E-12
<R339>APIP + NO3 = HO2 + NO2 + ALD + KET
1.2E-12
<R340>
LIMP + NO3 = HO2 + NO2 + 0.385*OLI + 0.385*HCHO + 0.615*MACR
1.2E-12
<R341>ACO3 + NO3 = MO2 + NO2
4.0E-12
Racm2 ae6 v5.1 mech.def - AMAD
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<R342>RCO3 + NO3 = ETHP + NO2
4.0E-12
<R343>ACTP + NO3 = ACO3 + NO2 + HCHO
1.2E-12
<R344>
MEKP + NO3 = 0.67*HO2 + NO2 + 0.33*HCHO + 0.67*DCB1
1.2E-12
<R345>KETP + NO3 = HO2 + NO2 + DCB1
1.2E-12
<R346>
MACP + NO3 = HCHO + 0.538*ACO3 + CO + NO2
1.2E-12
<R347>MCP + NO3 = NO2 + HO2 + HCHO + HKET
1.2E-12
<R348>
MVKP + NO3 = 0.30*HO2 + 0.70*ACO3 + 0.70*XO2 + NO2 + 0.30*HCHO + 0.70*ALD + 0.30*MGLY
2.5E-12
<R349>
UALP + NO3 = HO2 + NO2 + 0.61*CO + 0.03*HCHO + 0.27*ALD + 0.7*KET + 0.18*GLY + 0.21*MGLY
2.5E-12
<R350>BALP + NO3 = BAL1 + NO2
2.5E-12
<R351>BAL1 + NO3 = BAL2 + NO2
2.5E-12
<R352>
ADDC + NO3 = HO2 + NO2 + 0.32*HKET + 0.68*GLY + 0.68*OP2
1.2E-12
<R353>MCTP + NO3 = NO2 + MCTO
1.2E-12
<R354>ORAP + NO3 = NO2 + GLY + HO2
1.2E-12
<R355>OLNN + NO3 = HO2 + NO2 + ONIT
1.2E-12
OLND + NO3 = 2.00*NO2 +
Racm2 ae6 v5.1 mech.def - AMAD
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<R356> 0.287*HCHO + 1.24*ALD + 0.464*KET
1.2E-12
<R357>ADCN + NO3 = 2.0*NO2 + GLY + OP2
1.2E-12
<R358>OLNN + OLNN = HO2 + 2.00*ONIT
7.0E-14*exp(1000./T)
<R359>
OLNN + OLND = 0.500*HO2 + 0.500*NO2 + 0.202*HCHO + 0.640*ALD + 0.149*KET + 1.50*ONIT
4.25E-14*exp(1000./T)
<R360>
OLND + OLND = NO2 + 0.504*HCHO + 1.21*ALD + 0.285*KET + ONIT
2.96E-14*exp(1000./T)
<R361>XO2 + NO3 = NO2
1.2E-12
<R362>XO2 + RCO3 = ETHP
2.5E-12*exp(500./T)
<R363> XO2 + XO2 = 7.13E-17*exp(2950./T)
<SA01>TOLRO2 + NO = NO + TOLNRXN
2.70e-12*exp(360/T)
<SA02>TOLRO2 + HO2 = HO2 + TOLHRXN
1.90e-13*exp(1300/T)
<SA03>XYLRO2 + NO = NO + XYLNRXN
2.70e-12*exp(360/T)
<SA04>XYLRO2 + HO2 = HO2 + XYLHRXN
1.90e-13*exp(1300/T)
<SA05>BENZRO2 + NO = NO + BNZNRXN
2.70e-12*exp(360/T)
<SA06>BENZRO2 + HO2 = HO2 + BNZHRXN
1.90e-13*exp(1300/T)
<SA07>SESQ + O3 = O3 + SESQRXN
1.16E-14
<SA08>SESQ + HO = HO + SESQRXN
1.97E-10
<SA09>SESQ + NO3 = NO3 + SESQRXN
1.90E-11
<SA10>NAPH + HO = HO + PAHRO2
2.31E-11
Racm2 ae6 v5.1 mech.def - AMAD
https://intrawiki.epa.gov/amad/index.php/Racm2_ae6_v5.1_mech.def[12/1/2015 11:24:41 AM]
<SA11>PAHRO2 + NO = NO + PAHNRXN
2.70e-12*exp(360/T)
<SA12>PAHRO2 + HO2 = HO2 + PAHHRXN
1.90e-13*exp(1300/T)
<SA13>SOAALK + HO = HO + 0.47*ALKRXN
2.70e-12*exp(374/T)
<SA14>IEPOX + HO = HO
5.78E-11*exp(-400/T)
<HET_N2O5>N2O5 = 2.0*HNO3
1.0~<HETERO_N2O5IJ>
<HET_N02>NO2 = 0.5*HONO + 0.5*HNO3
1.0~<HETERO_NO2>
<HAL_Ozone> O3 =min(1.0E-40*exp(78.4256*P)+4.0582E-9*exp(5.8212*P), 2.4E-06)
Set to zero if sun is below the horizon and if surface does not include sea or surf zones; P equals air pressure in atmospheres
CMAQv5.1_Halogen_chemistry
<HET_IEPOX> IEPOX = AISO3J 1.0~<HETERO_IEPOX>
<OLIG_XYLENE1>AXYL1J = 1.1428*AOLGAJ
9.48816E-6
<OLIG_XYLENE2>AXYL2J = 1.1428*AOLGAJ
9.48816E-6
<OLIG_TOLUENE1>ATOL1J = 1.0000*AOLGAJ
9.48816E-6
<OLIG_TOLUENE2>ATOL2J = 1.0000*AOLGAJ
9.48816E-6
<OLIG_BENZENE1>ABNZ1J = 0.85714*AOLGAJ
9.48816E-6
<OLIG_BENZENE2>ABNZ2J = 0.85714*AOLGAJ
9.48816E-6
<OLIG_TERPENE1>ATRP1J = 1.0000*AOLGBJ
9.48816E-6
<OLIG_TERPENE2>ATRP2J = 1.0000*AOLGBJ
9.48816E-6
<OLIG_ISOPRENE1>AISO1J = 0.50*AOLGBJ
9.48816E-6
<OLIG_ISOPRENE2>AISO2J = 0.50*AOLGBJ
9.48816E-6
<OLIG_SESQT1>ASQTJ = 1.50*AOLGBJ
9.48816E-6
<OLIG_PAH1>APAH1J = 1.4286*AOLGAJ
9.48816E-6
APAH2J =
Racm2 ae6 v5.1 mech.def - AMAD
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<OLIG_PAH2> 1.4286*AOLGAJ
9.48816E-6
<OLIG_ALK1>AALK1J = 1.7143*AOLGAJ
9.48816E-6
<OLIG_ALK2>AALK2J = 1.7143*AOLGAJ
9.48816E-6
<RPOAGEPI>APOCI + HO = 1.25*APNCOMI + APOCI + HO
2.5E-12
<RPOAGELI>APNCOMI + HO = HO
1.0~<HETERO_PNCOMLI>
<RPOAGEPJ>APOCJ + HO = 1.25*APNCOMJ + APOCJ + HO
2.5E-12
<RPOAGELJ>APNCOMJ + HO = HO
1.0~<HETERO_PNCOMLJ>
Racm2 species table - AMAD
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Racm2 species table
The mechanism uses the below model species.
Name Defintion Phase Molecular Weight
AALK1J Accumulation Mode Alkane Product 1 Aerosol 168
AALK2J Accumulation Mode Alkane Product 2 Aerosol 168
ABNZ1J Accumulation Mode Benzene Product 1 Aerosol 144
ABNZ2J Accumulation Mode Benzene Product 2 Aerosol 144
ACD Acetaldehyde Gas 44
ACE Acetylene Gas 26
ACO3 Acetyl peroxy radicals Gas 75
ACT acetone Gas 58
ACTP Peroxy radicals formed from ACT Gas 89
ADCN Aromatic-NO3 adduct from PHEN Gas 156
ADDC Aromatic-HO adduct from CSL Gas 125
AISO1J Accumulation Mode Isoprene Product 1 Aerosol 96
AISO2J Accumulation Mode Isoprene Product 2 Aerosol 96
AISO3J Accumulation Mode Isoprene Product 3 Aerosol 168.2
ALD C3 and higher aldehydes Gas 58
ALKRXN Precursor of Terpene Aerosol Material Gas 112
AOLGAJ Accumulation Mode Oligomerized Anthropogenic Material Aerosol 176.4
AOLGBJ Accumulation Mode Oligomerized Biogenic Material Aerosol 252
APAH1J Accumulation Mode PAH Product 1 Aerosol 243
APAH2J Accumulation Mode PAH Product 2 Aerosol 243
API Alpha-pinenes and other cyclic terpenes with one double bond Gas 136
APIP Peroxy radicals formed from API Gas 185
APNCOMInon-carbon organic matter (H, O, etc.) attached to POC in aitken mode
Aerosol 220
APNCOMJnon-carbon organic matter (H, O, etc.) attached to POC in accumulation mode
Aerosol 220
APOCI primary organic carbon in aitken mode Aerosol 220
APOCJ primary organic carbon in accumulation mode Aerosol 220
ASQTJ Accumulation Mode Sesquiterpene Aerosol Aerosol 378
ATOL1J Accumulation Mode Toulene Product 1 Aerosol 168
ATOL2J Accumulation Mode Toulene Product 2 Aerosol 168
ATRP1J Accumulation Mode Terpene Product 1 Aerosol 168
ATRP2J Accumulation Mode Terpene Product 2 Aerosol 168
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Racm2 species table - AMAD
https://intrawiki.epa.gov/amad/index.php/Racm2_species_table[12/1/2015 11:24:57 AM]
AXYL1J Accumulation Mode Xylene Product 1 Aerosol 192
AXYL2J Accumulation Mode Xylene Product 2 Aerosol 192
BAL1 Peroxy radicals formed from BALD Gas 121
BAL2 Peroxy radicals formed from BALD Gas 105
BALD Benzaldehyde and other aromatic aldehydes Gas 106
BALP Peroxy radicals formed from BALD Gas 137
BENP Peroxy radicals formed from BEN Gas 127
BENZENE Peroxy radicals formed from BEN Gas 78
BENZRO2hydroxyperoxy radical tracker from BENZENE and OH reaction;an aerosol precursor
Gas 127
BNZHRXN Precursor of Hydro-Benzene Aerosol Material Gas 127
BNZNRXN Precursor of Nitro-Benzene Aerosol Material Gas 127
CHO Phenoxy radical formed from CSL Gas 139
CO Carbon monoxide Gas 28
CSL Cresol and other hydroxy substituted aromatics Gas 108
DCB1 Unsaturated dicarbonyls Gas 91
DCB2 Unsaturated dicarbonyls Gas 110
DCB3 Unsaturated dicarbonyls Gas 84
DIEN Butadiene and other anthropogenic dienes Gas 54
EOH Ethanol Gas 46
EPX Epoxide formed in TOL, XYL and XYO reactions Gas 122.5
ETE ethene Gas 28
ETEG Ethylene glycol Gas 62
ETEP Peroxy radicals formed from ETE Gas 77
ETH ethane Gas 30
ETHP Peroxy radicals formed from ETH Gas 61
GLY Glyoxal Gas 58
H2O2 Hydrogen peroxide Gas 34
HC3Alkanes, esters and alkynes with HO rate constant (298 K, 1 atm) less than 3.4x10-12 cm3 s-1
Gas 44
HC3P Peroxy radicals formed from HC3 Gas 75
HC5Alkanes, esters and alkynes with HO rate constant (298 K, 1 atm) between 3.4x10-12 and 6.8x10-12 cm3 s-1
Gas 72
HC5P Peroxy radicals formed from HC5 Gas 103
HC8Alkanes, esters and alkynes with HO rate constant (298 K, 1 atm) greater than 6.8x10-12 cm3 s-1
Gas 114
HC8P Peroxy radicals formed from HC8 Gas 145
HCHO Formaldehyde Gas 30
HKET Hydroxy ketone Gas 74
HNO3 Nitric acid Gas 63
HNO4 Pernitric acid Gas 79
Racm2 species table - AMAD
https://intrawiki.epa.gov/amad/index.php/Racm2_species_table[12/1/2015 11:24:57 AM]
HO Hydroxy radical Gas 17
HO2 Hydroperoxy radical Gas 33
HONO Nitrous acid Gas 47
IEPOX isoprene epoxydiol Gas 118.1
ISHP Beta-hydroxy hydroperoxides from ISOP+HO2 Gas 118
ISO Isoprene Gas 68
ISONBeta-hydroxyalkylnitrates from ISOP+NO alkylnitrates from ISO+NO3
Gas 147
ISOP Peroxy radicals formed from ISO+HO Gas 117
ISOPRXN Peroxy radicals formed from ISO+HO Gas 68
KET ketones Gas 86
KETP Peroxy radicals formed from KET Gas 117
LIM d-limonene and other cyclic diene-terpenes Gas 136
LIMP Peroxy radicals formed from LIM Gas 185
MACP Peroxy radicals formed from MACR+HO Gas 101
MACR methacrolein Gas 70
MAHP Hydroperoxides from MACP+HO2 Gas 102
MCP Peroxy radical formed from MACR + HO which does not form MPAN Gas 119
MCT Methyl catechol Gas 124
MCTO Alkoxy radical formed from MCT+HO and MCT+NO3 Gas 123
MCTP Radical formed fro MCT+O3 reaction Gas 172
MEK Methyl ethyl ketone Gas 72
MEKP Peroxy radicals formed from MEK Gas 103
MGLY Methylglyoxal and other alpha-carbonyl aldehydes Gas 72
MO2 Methyl peroxy radical Gas 47
MOH methanol Gas 32
MPANPeroxymethacryloylnitrate and other higher peroxyacylnitrates from isoprene oxidation
Gas 148
MVK Methyl vinyl ketone Gas 70
MVKP Peroxy radicals formed from MVK Gas 119
N2O5 Dinitrogen pentoxide Gas 108
NALD nitrooxyacetaldehyde Gas 105
NAPH naphthalene Gas 128.2
NO Nitric oxide Gas 30
NO2 Nitrogen dioxide Gas 46
NO3 Nitrogen trioxide Gas 62
O1D Excited state oxygen atom, O(1D) Gas 16
O3 Ozone Gas 48
O3P Ground state oxygen atom, O(3P) Gas 16
OLI Internal alkenes Gas 68
OLIP Peroxy radicals formed from OLI Gas 117
Racm2 species table - AMAD
https://intrawiki.epa.gov/amad/index.php/Racm2_species_table[12/1/2015 11:24:57 AM]
OLND NO3-alkene adduct reacting via decomposition Gas 136
OLNN NO3-alkene adduct reacting to form carbonitrates + HO2 Gas 136
OLT Terminal alkenes Gas 42
OLTP Peroxy radicals formed from OLT Gas 91
ONIT Organic nitrate Gas 119
OP1 Methyl hydrogen peroxide Gas 48
OP2 Higher organic peroxides Gas 62
ORA1 Formic acid Gas 46
ORA2 Acetic acid and higher acids Gas 60
ORAP Peroxy radical formed from ORA2 + HO reaction Gas 109
PAA Peroxyacetic acids and higher analogs Gas 76
PAHHRXN Precursor of Hydro-Naphthalene Aerosol Material Gas 187.2
PAHNRXN Precursor of Nitro-Naphthalene Aerosol Material Gas 187.2
PAHRO2Naphthalene hydroxyperoxy radical tracker from naphthalene and OH reaction; an aerosol precursor
Gas 187.2
PAN Peroxyacetyl nitrate and higher saturated PANs Gas 121
PER1 Peroxy intermediate formed from TOL Gas 141
PER2 Peroxy intermediate formed from TOL Gas 157
PHEN phenol Gas 94
PPN Peroxypropionyl nitrate Gas 135
RCO3 Higher saturated acyl peroxy radicals Gas 90
ROH C3 and higher alcohols Gas 60
SESQ Sesquiterpenes Gas 204
SESQRXN Precursor of Sesquiterpenes Aerosol Material Gas 204
SO2 Sulfur dioxide Gas 64
SOAALK Alkanes that produce aerosol material Gas 112
SULF Sulfuric acid Gas 98
SULRXN Precursor of Aerosol Sulfate Gas 98
TLP1 Peroxy radicals formed from TOL Gas 91
TOL Toluene and less reactive aromatics Gas 92
TOLHRXN Precursor of Hydro-Toulene Aerosol Material Gas 141
TOLNRXN Precursor of Nitro-Toulene Aerosol Material Gas 141
TOLP Peroxy radicals formed from TOL Gas 141
TOLRO2Peroxy Radical tracer from TOL with OH reaction; an aerosol precursor
Gas 141
TR2 Peroxy radicals formed from TOL Gas 109
TRPRXN Precursor of Terpene Aerosol Material Gas 136
UALD Unsaturated aldehydes Gas 84
UALP Peroxy radicals formed from UALD Gas 133
XO2 Accounts for addition NO to NO2 conversions Gas 1
XY2 Peroxy radicals formed from XYL Gas 124
Racm2 species table - AMAD
https://intrawiki.epa.gov/amad/index.php/Racm2_species_table[12/1/2015 11:24:57 AM]
This page was last modified on 20 November 2015, at 18:58. Privacy policy About AMAD Disclaimers
XYL1 Peroxy radicals formed from XYL Gas 156
XYLHRXN Precursor of Hydro-Xylene Aerosol Material Gas 155
XYLNRXN Precursor of Nitro-Xylene Aerosol Material Gas 155
XYLP Peroxy radicals formed from XYL Gas 155
XYLRO2Xylene hydroxyperoxy radical tracker from xylene isomer and OH reactions;an aerosol precursor
Gas 155
XYM M-xylene Gas 106
XYO o-xylene Gas 106
XYO2 Peroxy radicals formed from XYO Gas 155
XYOP Peroxy radicals formed from XYO Gas 155
XYP P-xylene Gas 106
Saprc07tb ae6 v5.1 mech.def - AMAD
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Saprc07tb ae6 v5.1 mech.def
Information is taken directly from the mech.def file.
Fall-off/pressure dependent reaction rate constants ([M] equals air number density):
For rate constants with ko, kinf, n, F values: k = [ k0[M]/(1+k0[M]/kinf)]FG, where G=1/[1+(log(k0[M]/kinf)/n)-2)]For rate constants with k1, k2: k = k1 + k2 [M]For rate constants with k0, k2, k3: k = k0 + k3[M]/(1+k3[M]/k2)For rate constants with k1, k2, k3: k = k1 + k2[M] + k3
For rate constants with the form A/<PHOT>, k equals A times the photolysis rates, PHOT.
For rate constants with the form A~<HETERO>, k equals A times the heterogeneous rate constant, HETERO.
For rate constants with the form A*K<RCONST>, k equals A times the previously defined rate constant, RCONST.
For rate constants with the form A~<HETERO>, k equals A times the heterogeneous rate constant, HETERO.
For rate constants with the form A?<OPERATOR>, k equals A times an , OPERATOR. For saprc07tb_ae6_aq, the operators are
RO2NO = K<BR07>*[NO]RO2HO2 = K<BR08>*[HO2]RO2NO3 = K<BR09>*[NO3]RO2RO2 = K<BR10>*[MEO2] + K<BR11>*[RO2C] + K<BR11>*[RO2XC]RO2RO3 = K<BR25>*[MECO3] + K<BR25>*[RCO3] + K<BR25>*[BZCO3] + <BR25>*[MACO3]RO2RO = RO2NO + RO2NO3 + RO2RO3 + 0.5*RO2RO2RO2XRO = RO2HO2 + 0.5*RO2RO2RO2RO2M = 0.5*RO2RO2RO22NN = RO2NO3 + RO2RO3 + 0.5*RO2RO2
where [species] equals the concentration of a mechanism species at the beginning of the integration time-step for the chemistry's numerical solver.
Check the species table for the reactants and products used the below reactions.
Label Reaction Rate Const Notes Reference
<1> NO2 = NO + O3P 1.0/<NO2_06>
<2>O3P + O2 + M = O3
5.68e-34*(T/300)(-2.60)
<3> O3P + O3 = 8.00e-12*exp(-2060/T)
<4> O3P + NO = NO2k0=9.00e-32*(T/300)(-1.50), kinf=3.00e-11, F=0.60, n=1.0
<5> O3P + NO2 = NO 5.50e-12*exp(188/T)
<6> O3P + NO2 = NO3
k0=2.50e-31*(T/300)(-1.80), kinf=2.20e-11*(T/300)(-0.70), F=0.60, n=1.0
<7> O3 + NO = NO2 3.00e-12*exp(-1500/T)
<8> O3 + NO2 = NO3 1.40e-13*exp(-2470/T)
<9>NO + NO3 = 2*NO2
1.80e-11*exp(110/T)
<10>NO + NO + O2 = 2*NO2
3.30e-39*exp(530/T)
k0=3.60e-30*(T/300)(-4.10),
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Saprc07tb ae6 v5.1 mech.def - AMAD
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<11>NO2 + NO3 = N2O5 kinf=1.90e-12*(T/300)(0.20),
F=0.35, n=1.33
<12>N2O5 = NO2 + NO3
k0=1.30e-03*(T/300)(-3.50)*exp(-11000/T), kinf=9.70e14*(T/300)(0.10)*exp(-11080/T), F=0.35, n=1.33
<13>N2O5 + H2O = 2*HNO3
1.00e-22
<14>N2O5 + H2O + H2O = 2*HNO3
0.00e00
<15>NO2 + NO3 = NO + NO2
4.50e-14*exp(-1260/T)
<16> NO3 = NO 1.0/<NO3NO_06>
<17> NO3 = NO2 + O3P 1.0/<NO3NO2_6>
<18> O3 = O1D 1.0/<O3O1D_06>
<19> O3 = O3P 1.0/<O3O3P_06>
<20>O1D + H2O = 2*OH
1.63e-10*exp(60/T)
<21> O1D + M = O3P 2.38e-11*exp(96/T)
<22> OH + NO = HONO
k0=7.00e-31*(T/300)(-2.60), kinf=3.60e-11*(T/300)(-0.10), F=0.60, n=1.0
<23> HONO = OH + NO 1.0/<HONO_06>
<24>OH + HONO = NO2
2.50e-12*exp(260/T)
<25>OH + NO2 = HNO3
k0=3.2e-30*(T/300)(-4.50), kinf=3.0e-11, F=0.41, n=1.24
<26>OH + NO3 = HO2 + NO2
2.00e-11
<27>OH + HNO3 = NO3
k0=2.40e-14*exp(460/T), k2=2.70e-17*exp(2199/T), k3=6.50e-34*exp(1335/T)
<28>HNO3 = OH + NO2
1.0/<HNO3>
<29>OH + CO = HO2 + CO2
k1=1.44e-13*exp(-0/T), k2=3.43e-33*exp(-0/T)
<30> OH + O3 = HO2 1.70e-12*exp(-940/T)
<31>HO2 + NO = OH + NO2
3.60e-12*exp(270/T)
<32>HO2 + NO2 = HNO4
k0=2.00e-31*(T/300)(-3.40), kinf=2.90e-12*(T/300)(-1.10), F=0.60, n=1.0
<33>HNO4 = HO2 +
k0=3.72e-05*(T/300)(-2.40)*exp(-10650/T), kinf=5.42e15*
Saprc07tb ae6 v5.1 mech.def - AMAD
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NO2(T/300)(-2.30)*exp(-11170/T), F=0.60, n=1.0
<34>
HNO4 = 0.61*HO2 + 0.61*NO2 + 0.39*OH + 0.39*NO3
1.0/<HNO4_06>
<35>HNO4 + OH = NO2
1.30e-12*exp(380/T)
<36> HO2 + O3 = OH2.03e-16*(T/300)(4.57)*exp(693/T)
<37>HO2 + HO2 = HO2H
k1=2.20e-13*exp(600/T), k2=1.90e-33*exp(980/T)
<38>HO2 + HO2 + H2O = HO2H
k1=3.08e-34*exp(2800/T), k2=2.66e-54*exp(3180/T)
<39>NO3 + HO2 = 0.8*OH + 0.8*NO2 + 0.2*HNO3
4.00e-12
<40>NO3 + NO3 = 2*NO2
8.50e-13*exp(-2450/T)
<41> HO2H = 2*OH 1.0/<H2O2>
<42>HO2H + OH = HO2
1.80e-12
<43> OH + HO2 = 4.80e-11*exp(250/T)
<44>OH + SO2 = HO2 + SULF + SULRXN
k0=3.30e-31*(T/300)(-4.30), kinf=1.60e-12, F=0.60, n=1.0
<45> OH + H2 = HO2 7.70e-12*exp(-2100/T)
<BR01>MEO2 + NO = NO2 + HCHO + HO2
2.30e-12*exp(360/T)
<BR02>MEO2 + HO2 = COOH
3.46e-13*(T/300)(0.36)*exp(780/T)
<BR03>MEO2 + HO2 = HCHO
3.34e-14*(T/300)(-3.53)*exp(780/T)
<BR04>MEO2 + NO3 = HCHO + HO2 + NO2
1.30e-12
<BR05>MEO2 + MEO2 = MEOH + HCHO
6.39e-14*(T/300)(-1.80)*exp(365/T)
<BR06>MEO2 + MEO2 = 2*HCHO + 2*HO2
7.40e-13*exp(-520/T)
<BR07>RO2C + NO = NO2
2.60e-12*exp(380/T)
<BR08> RO2C + HO2 = 3.80e-13*exp(900/T)
<BR09>RO2C + NO3 = NO2
2.30e-12
<BR10>
RO2C + MEO2 = 0.5*HO2 + 0.75*HCHO +
2.00e-13
Saprc07tb ae6 v5.1 mech.def - AMAD
https://intrawiki.epa.gov/amad/index.php/Saprc07tb_ae6_v5.1_mech.def[12/1/2015 11:25:15 AM]
0.25*MEOH
<BR11> RO2C + RO2C = 3.50e-14
<BR12>RO2XC + NO = XN
1.0*K<BR07>
<BR13> RO2XC + HO2 = 1.0*K<BR08>
<BR14>RO2XC + NO3 = NO2
1.0*K<BR09>
<BR15>
RO2XC + MEO2 = 0.5*HO2 + 0.75*HCHO + 0.25*MEOH
1.0*K<BR10>
<BR16> RO2XC + RO2C = 1.0*K<BR11>
<BR17>RO2XC + RO2XC =
1.0*K<BR11>
<BR18>MECO3 + NO2 = PAN
k0=2.70e-28*(T/300)(-7.10), kinf=1.21e-11*(T/300)(-0.90), F=0.30, n=1.41
<BR19>PAN = MECO3 + NO2
k0=4.90e-03*exp(-12100/T), kinf=4.00e16*exp(-13600/T), F=0.30, n=1.41
<BR20>
PAN = 0.6*MECO3 + 0.6*NO2 + 0.4*MEO2 + 0.4*CO2 + 0.4*NO3
1.0/<PAN>
<BR21>MECO3 + NO = MEO2 + CO2 + NO2
7.50e-12*exp(290/T)
<BR22>
MECO3 + HO2 = 0.105*CCOOOH + 0.045*CCOOH + 0.15*O3 + 0.44*OH + 0.44*MEO2 + 0.44*CO2
5.20e-13*exp(980/T)
<BR23>MECO3 + NO3 = MEO2 + CO2 + NO2
1.0*K<BR09>
<BR24>
MECO3 + MEO2 = 0.1*CCOOH + 0.1*HCHO + 0.9*HCHO + 0.9*HO2 + 0.9*MEO2 + 0.9*CO2
2.00e-12*exp(500/T)
<BR25>MECO3 + RO2C = MEO2 + CO2
4.40e-13*exp(1070/T)
<BR26>MECO3 + RO2XC = MEO2 + CO2
1.0*K<BR25>
<BR27>MECO3 + MECO3 = 2*MEO2 + 2.90e-12*exp(500/T)
Saprc07tb ae6 v5.1 mech.def - AMAD
https://intrawiki.epa.gov/amad/index.php/Saprc07tb_ae6_v5.1_mech.def[12/1/2015 11:25:15 AM]
2*CO2
<BR28>RCO3 + NO2 = PAN2
1.21e-11*(T/300)(-1.07)*exp(-0/T)
<BR29>PAN2 = RCO3 + NO2
8.30e16*exp(-13940/T)
<BR30>
PAN2 = 0.6*RCO3 + 0.6*NO2 + 0.4*RO2C + 0.4*xHO2 + 0.4*yROOH + 0.4*xCCHO + 0.4*CO2 + 0.4*NO3
1.0/<PAN>
<BR31>
RCO3 + NO = NO2 + RO2C + xHO2 + yROOH + xCCHO + CO2
6.70e-12*exp(340/T)
<BR32>
RCO3 + HO2 = 0.3075*RCOOOH + .1025*RCOOH + 0.15*O3 + 0.44*OH + 0.44*xHO2 + 0.44*RO2C + 0.44*CO2 + 0.44*xCCHO + 0.44*yROOH
1.0*K<BR22>
<BR33>
RCO3 + NO3 = NO2 + RO2C + xHO2 + yROOH + xCCHO + CO2
1.0*K<BR09>
<BR34>
RCO3 + MEO2 = HCHO + HO2 + RO2C + xHO2 + xCCHO + yROOH + CO2
1.0*K<BR24>
<BR35>
RCO3 + RO2C = RO2C + xHO2 + xCCHO + yROOH + CO2
1.0*K<BR25>
<BR36>
RCO3 + RO2XC = RO2C + xHO2 + xCCHO + yROOH + CO2
1.0*K<BR25>
<BR37>
RCO3 + MECO3 = 2*CO2 + MEO2 + RO2C + xHO2 + yROOH + xCCHO
1.0*K<BR27>
<BR38>
RCO3 + RCO3 = 2*RO2C + 2*xHO2 + 2*xCCHO + 2*yROOH + 2*CO2
1.0*K<BR27>
Saprc07tb ae6 v5.1 mech.def - AMAD
https://intrawiki.epa.gov/amad/index.php/Saprc07tb_ae6_v5.1_mech.def[12/1/2015 11:25:15 AM]
<BR39>BZCO3 + NO2 = PBZN
1.37e-11
<BR40>PBZN = BZCO3 + NO2
7.90e16*exp(-14000/T)
<BR41>
PBZN = 0.6*BZCO3 + 0.6*NO2 + 0.4*CO2 + 0.4*BZO + 0.4*RO2C + 0.4*NO3
1.0/<PAN>
<BR42>BZCO3 + NO = NO2 + CO2 + BZO + RO2C
1.0*K<BR31>
<BR43>
BZCO3 + HO2 = .3075*RCOOOH + 0.1025*RCOOH + 0.15*O3 + 0.44*OH + 0.44*BZO + 0.44*RO2C + 0.44*CO2
1.0*K<BR22>
<BR44>BZCO3 + NO3 = NO2 + CO2 + BZO + RO2C
1.0*K<BR09>
<BR45>
BZCO3 + MEO2 = HCHO + HO2 + RO2C + BZO + CO2
1.0*K<BR24>
<BR46>BZCO3 + RO2C = RO2C + BZO + CO2
1.0*K<BR25>
<BR47>BZCO3 + RO2XC = RO2C + BZO + CO2
1.0*K<BR25>
<BR48>BZCO3 + MECO3 = 2*CO2 + MEO2 + BZO + RO2C
1.0*K<BR27>
<BR49>
BZCO3 + RCO3 = 2*CO2 + RO2C + xHO2 + yROOH + xCCHO + BZO + RO2C
1.0*K<BR27>
<BR50>BZCO3 + BZCO3 = 2*BZO + 2*RO2C + 2*CO2
1.0*K<BR27>
<BR51>MACO3 + NO2 = MAPAN
1.0*K<BR28>
<BR52>MAPAN = MACO3 + NO2
1.60e16*exp(-13486/T)
MAPAN = 0.6*MACO3 + 0.6*NO2 +
Saprc07tb ae6 v5.1 mech.def - AMAD
https://intrawiki.epa.gov/amad/index.php/Saprc07tb_ae6_v5.1_mech.def[12/1/2015 11:25:15 AM]
<BR53> 0.4*CO2 + 0.4*HCHO + 0.4*MECO3 + 0.4*NO3
1.0/<PAN>
<BR54>MACO3 + NO = NO2 + CO2 + HCHO + MECO3
1.0*K<BR31>
<BR55>
MACO3 + HO2 = 0.3075*RCOOOH + 0.1025*RCOOH + 0.15*O3 + 0.44*OH + 0.44*HCHO + 0.44*MECO3 + 0.44*CO2
1.0*K<BR22>
<BR56>MACO3 + NO3 = NO2 + CO2 + HCHO + MECO3
1.0*K<BR09>
<BR57>MACO3 + MEO2 = 2*HCHO + HO2 + CO2 + MECO3
1.0*K<BR24>
<BR58>MACO3 + RO2C = CO2 + HCHO + MECO3
1.0*K<BR25>
<BR59>MACO3 + RO2XC = CO2 + HCHO + MECO3
1.0*K<BR25>
<BR60>
MACO3 + MECO3 = 2*CO2 + MEO2 + HCHO + MECO3
1.0*K<BR27>
<BR61>
MACO3 + RCO3 = HCHO + MECO3 + RO2C + xHO2 + yROOH + xCCHO + 2*CO2
1.0*K<BR27>
<BR62>
MACO3 + BZCO3 = HCHO + MECO3 + BZO + RO2C + 2*CO2
1.0*K<BR27>
<BR63>
MACO3 + MACO3 = 2*HCHO + 2*MECO3 + 2*CO2
1.0*K<BR27>
<BR64>TBUO + NO2 = RNO3-2*XC
2.40e-11
<BR65>TBUO = ACETONE + MEO2
7.50e14*exp(-8152/T)
<BR66>BZO + NO2 = NPHE
2.30e-11*exp(150/T)
<BR67>BZO + HO2 = CRES-1*XC
1.0*K<BR08>
Saprc07tb ae6 v5.1 mech.def - AMAD
https://intrawiki.epa.gov/amad/index.php/Saprc07tb_ae6_v5.1_mech.def[12/1/2015 11:25:15 AM]
<BR68>BZO = CRES + RO2C + xHO2-1*XC
1.00e-03
<RO01> xHO2 = HO2 1.0?RO2RO
<RO02> xHO2 = 1.0?RO2XRO
<RO03> xOH = OH 1.0?RO2RO
<RO04> xOH = 1.0?RO2XRO
<RO05> xNO2 = NO2 1.0?RO2RO
<RO06> xNO2 = XN 1.0?RO2XRO
<RO07> xMEO2 = MEO2 1.0?RO2RO
<RO08> xMEO2 = XC 1.0?RO2XRO
<RO09>xMECO3 = MECO3
1.0?RO2RO
<RO10> xMECO3 = 2*XC 1.0?RO2XRO
<RO11> xRCO3 = RCO3 1.0?RO2RO
<RO12> xRCO3 = 3*XC 1.0?RO2XRO
<RO13>xMACO3 = MACO3
1.0?RO2RO
<RO14> xMACO3 = 4*XC 1.0?RO2XRO
<RO15> xTBUO = TBUO 1.0?RO2RO
<RO16> xTBUO = 4*XC 1.0?RO2XRO
<RO17> xCO = CO 1.0?RO2RO
<RO18> xCO = XC 1.0?RO2XRO
<BP01>HCHO = 2*HO2 + CO
1.0/<HCHOR_06>
<BP02> HCHO = CO 1.0/<HCHOM_06>
<BP03>HCHO + OH = HO2 + CO
5.40e-12*exp(135/T)
<BP07>HCHO + NO3 = HNO3 + HO2 + CO
2.00e-12*exp(-2431/T)
<BP08>CCHO + OH = MECO3
4.40e-12*exp(365/T)
<BP09>CCHO = CO + HO2 + MEO2
1.0/<CCHO_R>
<BP10>CCHO + NO3 = HNO3 + MECO3
1.40e-12*exp(-1860/T)
<BP11>
RCHO + OH = 0.965*RCO3 + 0.035*RO2C + 0.035*xHO2 + 0.035*xCO + 0.035*xCCHO + 0.035*yROOH
5.10e-12*exp(405/T)
<BP12>
RCHO = RO2C + xHO2 + yROOH + xCCHO + CO + HO2
1.0/<C2CHO>
<BP13>RCHO + NO3 = HNO3 + RCO3
1.40e-12*exp(-1601/T)
Saprc07tb ae6 v5.1 mech.def - AMAD
https://intrawiki.epa.gov/amad/index.php/Saprc07tb_ae6_v5.1_mech.def[12/1/2015 11:25:15 AM]
<BP14>
ACETONE + OH = RO2C + xMECO3 + xHCHO + yROOH
4.56e-14*(T/300)(3.65)*exp(429/T)
<BP15>
ACETONE = 0.62*MECO3 + 1.38*MEO2 + 0.38*CO
5.00e-1/<ACET_06>
<BP16>
MEK + OH = 0.967*RO2C + 0.039*RO2XC + 0.039*zRNO3 + 0.376*xHO2 + 0.51*xMECO3 + 0.074*xRCO3 + 0.088*xHCHO + 0.504*xCCHO + 0.376*xRCHO + yROOH + 0.3*XC
1.30e-12*(T/300)(2.00)*exp(-25/T)
<BP17>MEK = MECO3 + RO2C + xHO2 + xCCHO + yROOH
1.75e-1/<MEK_06>
<BP18>MEOH + OH = HCHO + HO2
2.85e-12*exp(-345/T)
<BP19>HCOOH + OH = HO2 + CO2
4.50e-13
<BP20>
CCOOH + OH = 0.509*MEO2 + 0.491*RO2C + 0.509*CO2 + 0.491*xHO2 + 0.491*xMGLY + 0.491*yROOH-0.491*XC
4.20e-14*exp(855/T)
<BP21>
RCOOH + OH = RO2C + xHO2 + 0.143*CO2 + 0.142*xCCHO + 0.4*xRCHO + 0.457*xBACL + yROOH-0.455*XC
1.20e-12
<BP22>
COOH + OH = 0.3*HCHO + 0.3*OH + 0.7*MEO2
3.80e-12*exp(200/T)
<BP23>COOH = HCHO + HO2 + OH
1.0/<COOH>
ROOH + OH = 0.744*OH + 0.251*RO2C + 0.004*RO2XC + 0.004*zRNO3 + 0.744*RCHO + 0.239*xHO2 +
Saprc07tb ae6 v5.1 mech.def - AMAD
https://intrawiki.epa.gov/amad/index.php/Saprc07tb_ae6_v5.1_mech.def[12/1/2015 11:25:15 AM]
<BP24> 0.012*xOH + 0.012*xHCHO + 0.012*xCCHO + 0.205*xRCHO + 0.034*xPROD2 + 0.256*yROOH-0.115*XC
2.50e-11
<BP25>ROOH = RCHO + HO2 + OH
1.0/<COOH>
<BP26>
R6OOH + OH = 0.84*OH + 0.222*RO2C + 0.029*RO2XC + 0.029*zRNO3 + 0.84*PRD2 + 0.09*xHO2 + 0.041*xOH + 0.02*xCCHO + 0.075*xRCHO + 0.084*xPROD2 + 0.16*yROOH + 0.02*XC
5.60e-11
<BP27>
R6OOH = OH + 0.142*HO2 + 0.782*RO2C + 0.077*RO2XC + 0.077*zRNO3 + 0.085*RCHO + 0.142*PRD2 + 0.782*xHO2 + 0.026*xCCHO + 0.058*xRCHO + 0.698*xPROD2 + 0.858*yR6OOH + 0.017*XC
1.0/<COOH>
<BP28>
RAOOH + OH = 0.139*OH + 0.148*HO2 + 0.589*RO2C + 0.124*RO2XC + 0.124*zRNO3 + 0.074*PRD2 + 0.147*MGLY + 0.139*IPRD + 0.565*xHO2 + 0.024*xOH + 0.448*xRCHO + 0.026*xGLY + 0.03*xMEK + 0.252*xMGLY + 0.073*xAFG1 + 0.073*xAFG2 + 0.713*yR6OOH + 2.674*XC
1.41e-10
RAOOH = OH +
Saprc07tb ae6 v5.1 mech.def - AMAD
https://intrawiki.epa.gov/amad/index.php/Saprc07tb_ae6_v5.1_mech.def[12/1/2015 11:25:15 AM]
<BP29>
HO2 + 0.5*GLY + 0.5*MGLY + 0.5*AFG1 + 0.5*AFG2 + 0.5*XC
1.0/<COOH>
<BP30>GLY = 2*CO + 2*HO2
1.0/<GLY_07R>
<BP31>GLY = HCHO + CO
1.0/<GLY_07M>
<BP32>
GLY + OH = 0.70*HO2 + 1.40*CO + 0.3*HCOCO3
3.10e-12*exp(342.2/T)
<BP33>
GLY + NO3 = HNO3 + 0.70*HO2 + 1.40*CO + 0.3*HCOCO3
2.80e-12*exp(-2390/T)
<BP34>MGLY = HO2 + CO + MECO3
1.0/<MGLY_06>
<BP35>MGLY + OH = CO + MECO3
1.50e-11
<BP36>MGLY + NO3 = HNO3 + CO + MECO3
1.40e-12*exp(-1895/T)
<BP37> BACL = 2*MECO3 1.0/<BACL_07>
<BP38>
CRES + OH = 0.2*BZO + 0.8*RO2C + 0.8*xHO2 + 0.8*yR6OOH + 0.25*xMGLY + 5.05*XC
1.70e-12*exp(950/T)
<BP39>CRES + NO3 = HNO3 + BZO + XC
1.40e-11
<BP40>NPHE + OH = BZO + XN
3.50e-12
<BP41>NPHE = HONO + 6*XC
1.50e-3/<NO2_06>
<BP42>NPHE = 6*XC + XN
1.50e-2/<NO2_06>
<BP43>BALD + OH = BZCO3
1.20e-11
<BP44> BALD = 7*XC 6.00e-2/<BALD_06>
<BP45>BALD + NO3 = HNO3 + BZCO3
1.34e-12*exp(-1860/T)
AFG1 + OH = 0.217*MACO3 + 0.723*RO2C + 0.06*RO2XC + 0.06*zRNO3 +
Saprc07tb ae6 v5.1 mech.def - AMAD
https://intrawiki.epa.gov/amad/index.php/Saprc07tb_ae6_v5.1_mech.def[12/1/2015 11:25:15 AM]
<BP46>
0.521*xHO2 + 0.201*xMECO3 + 0.334*xCO + 0.407*xRCHO + 0.129*xMEK + 0.107*xGLY + 0.267*xMGLY + 0.783*yR6OOH + 0.284*XC
7.40e-11
<BP47>
AFG1 + O3 = 0.826*OH + 0.522*HO2 + 0.652*RO2C + 0.522*CO + 0.174*CO2 + 0.432*GLY + 0.568*MGLY + 0.652*xRCO3 + 0.652*xHCHO + 0.652*yR6OOH-0.872*XC
9.66e-18
<BP48>
AFG1 = 1.023*HO2 + 0.173*MEO2 + 0.305*MECO3 + 0.5*MACO3 + 0.695*CO + 0.195*GLY + 0.305*MGLY + 0.217*XC
1.0/<AFG1>
<BP49>
AFG2 + OH = 0.217*MACO3 + 0.723*RO2C + 0.06*RO2XC + 0.06*zRNO3 + 0.521*xHO2 + 0.201*xMECO3 + 0.334*xCO + 0.407*xRCHO + 0.129*xMEK + 0.107*xGLY + 0.267*xMGLY + 0.783*yR6OOH + 0.284*XC
7.40e-11
<BP50>
AFG2 + O3 = 0.826*OH + 0.522*HO2 + 0.652*RO2C + 0.522*CO + 0.174*CO2 + 0.432*GLY + 0.568*MGLY + 0.652*xRCO3 + 0.652*xHCHO + 0.652*yR6OOH-0.872*XC
9.66e-18
Saprc07tb ae6 v5.1 mech.def - AMAD
https://intrawiki.epa.gov/amad/index.php/Saprc07tb_ae6_v5.1_mech.def[12/1/2015 11:25:15 AM]
<BP51>AFG2 = PRD2-1*XC
1.0/<AFG1>
<BP52>
AFG3 + OH = 0.206*MACO3 + 0.733*RO2C + 0.117*RO2XC + 0.117*zRNO3 + 0.561*xHO2 + 0.117*xMECO3 + 0.114*xCO + 0.274*xGLY + 0.153*xMGLY + 0.019*xBACL + 0.195*xAFG1 + 0.195*xAFG2 + 0.231*xIPRD + 0.794*yR6OOH + 0.938*XC
9.35e-11
<BP53>
AFG3 + O3 = 0.471*OH + 0.554*HO2 + 0.013*MECO3 + 0.258*RO2C + 0.007*RO2XC + 0.007*zRNO3 + 0.58*CO + 0.19*CO2 + 0.366*GLY + 0.184*MGLY + 0.35*AFG1 + 0.35*AFG2 + 0.139*AFG3 + 0.003*MACR + 0.004*MVK + 0.003*IPRD + 0.095*xHO2 + 0.163*xRCO3 + 0.163*xHCHO + 0.095*xMGLY + 0.264*yR6OOH-0.575*XC
1.43e-17
<BP54>
MACR + OH = 0.5*MACO3 + 0.5*RO2C + 0.5*xHO2 + 0.416*xCO + 0.084*xHCHO + 0.416*xMEK + 0.084*xMGLY + 0.5*yROOH-0.416*XC
8.00e-12*exp(380/T)
MACR + O3 = 0.208*OH + 0.108*HO2 + 0.1*RO2C + 0.45*CO +
Saprc07tb ae6 v5.1 mech.def - AMAD
https://intrawiki.epa.gov/amad/index.php/Saprc07tb_ae6_v5.1_mech.def[12/1/2015 11:25:15 AM]
<BP55> 0.117*CO2 + 0.1*HCHO + 0.9*MGLY + 0.333*HCOOH + 0.1*xRCO3 + 0.1*xHCHO + 0.1*yROOH-0.1*XC
1.40e-15*exp(-2100/T)
<BP56>
MACR + NO3 = 0.5*MACO3 + 0.5*RO2C + 0.5*HNO3 + 0.5*xHO2 + 0.5*xCO + 0.5*yROOH + 1.5*XC + 0.5*XN
1.50e-12*exp(-1815/T)
<BP57>MACR + O3P = RCHO + XC
6.34e-12
<BP58>
MACR = 0.33*OH + 0.67*HO2 + 0.34*MECO3 + 0.33*MACO3 + 0.33*RO2C + 0.67*CO + 0.34*HCHO + 0.33*xMECO3 + 0.33*xHCHO + 0.33*yROOH
1.0/<MACR_06>
<BP59>
MVK + OH = 0.975*RO2C + 0.025*RO2XC + 0.025*zRNO3 + 0.3*xHO2 + 0.675*xMECO3 + 0.3*xHCHO + 0.675*xHOCCHO + 0.3*xMGLY + yROOH-0.05*XC
2.60e-12*exp(610/T)
<BP60>
MVK + O3 = 0.164*OH + 0.064*HO2 + 0.05*RO2C + 0.05*xHO2 + 0.475*CO + 0.124*CO2 + 0.05*HCHO + 0.95*MGLY + 0.351*HCOOH + 0.05*xRCO3 + 0.05*xHCHO + 0.05*yROOH-0.05*XC
8.50e-16*exp(-1520/T)
<BP62>
MVK + O3P = 0.45*RCHO + 0.55*MEK +
4.32e-12
Saprc07tb ae6 v5.1 mech.def - AMAD
https://intrawiki.epa.gov/amad/index.php/Saprc07tb_ae6_v5.1_mech.def[12/1/2015 11:25:15 AM]
0.45*XC
<BP63>
MVK = 0.4*MEO2 + 0.6*CO + 0.6*PRD2 + 0.4*MACO3-2.2*XC
1.0/<MVK_06>
<BP64>
IPRD + OH = 0.289*MACO3 + 0.67*RO2C + 0.67*xHO2 + 0.041*RO2XC + 0.041*zRNO3 + 0.336*xCO + 0.055*xHCHO + 0.129*xHOCCHO + 0.013*xRCHO + 0.15*xMEK + 0.332*xPROD2 + 0.15*xGLY + 0.174*xMGLY-0.504*XC + 0.711*yR6OOH
6.19e-11
<BP65>
IPRD + O3 = 0.285*OH + 0.4*HO2 + 0.048*RO2C + 0.048*xRCO3 + 0.498*CO + 0.14*CO2 + 0.124*HCHO + 0.21*MEK + 0.023*GLY + 0.742*MGLY + 0.1*HCOOH + 0.372*RCOOH + 0.047*xHOCCHO + 0.001*xHCHO + 0.048*yR6OOH-0.329*XC
4.18e-18
<BP66>
IPRD + NO3 = 0.15*MACO3 + 0.15*HNO3 + 0.799*RO2C + 0.799*xHO2 + 0.051*RO2XC + 0.051*zRNO3 + 0.572*xCO + 0.227*xHCHO + 0.218*xRCHO + 0.008*xMGLY + 0.572*xRNO3 + 0.85*yR6OOH + 0.278*XN-0.815*XC
1.00e-13
IPRD = 1.233*HO2 + 0.467*MECO3 +
Saprc07tb ae6 v5.1 mech.def - AMAD
https://intrawiki.epa.gov/amad/index.php/Saprc07tb_ae6_v5.1_mech.def[12/1/2015 11:25:15 AM]
<BP67>
0.3*RCO3 + 1.233*CO + 0.3*HCHO + 0.467*HOCCHO + 0.233*MEK-0.233*XC
1.0/<MACR_06>
<BP68>
PRD2 + OH = 0.472*HO2 + 0.379*xHO2 + 0.029*xMECO3 + 0.049*xRCO3 + 0.473*RO2C + 0.071*RO2XC + 0.071*zRNO3 + 0.002*HCHO + 0.211*xHCHO + 0.001*CCHO + 0.083*xCCHO + 0.143*RCHO + 0.402*xRCHO + 0.115*xMEK + 0.329*PRD2 + 0.007*xPROD2 + 0.528*yR6OOH + 0.877*XC
1.55e-11
<BP69>
PRD2 = 0.913*xHO2 + 0.4*MECO3 + 0.6*RCO3 + 1.59*RO2C + 0.087*RO2XC + 0.087*zRNO3 + 0.303*xHCHO + 0.163*xCCHO + 0.78*xRCHO + yR6OOH-0.091*XC
4.86e-3/<MEK_06>
<BP70>
RNO3 + OH = 0.189*HO2 + 0.305*xHO2 + 0.019*NO2 + 0.313*xNO2 + 0.976*RO2C + 0.175*RO2XC + 0.175*zRNO3 + 0.011*xHCHO + 0.429*xCCHO + 0.001*RCHO + 0.036*xRCHO + 0.004*xACETONE + 0.01*MEK + 0.17*xMEK + 0.008*PRD2 + 0.031*xPROD2 + 0.189*RNO3 + 0.305*xRNO3 +
7.20e-12
Saprc07tb ae6 v5.1 mech.def - AMAD
https://intrawiki.epa.gov/amad/index.php/Saprc07tb_ae6_v5.1_mech.def[12/1/2015 11:25:15 AM]
0.157*yROOH + 0.636*yR6OOH + 0.174*XN + 0.04*XC
<BP71>
RNO3 = 0.344*HO2 + 0.554*xHO2 + NO2 + 0.721*RO2C + 0.102*RO2XC + 0.102*zRNO3 + 0.074*HCHO + 0.061*xHCHO + 0.214*CCHO + 0.23*xCCHO + 0.074*RCHO + 0.063*xRCHO + 0.008*xACETONE + 0.124*MEK + 0.083*xMEK + 0.19*PRD2 + 0.261*xPROD2 + 0.066*yROOH + 0.591*yR6OOH + 0.396*XC
1.0/<IC3ONO2>
<BP72>HOCCHO + OH = MECO3
1.0*K<BP08>
<BP73>HOCCHO = CO + 2*HO2 + HCHO
1.0/<HOCCHO_IUPAC>
<BP74>HOCCHO + NO3 = HNO3 + MECO3
1.0*K<BP10>
<BP75>
ACROLEIN + OH = 0.25*xHO2 + 0.75*MACO3 + 0.25*RO2C + 0.167*xCO + 0.083*xHCHO + 0.167*xCCHO + 0.083*xGLY + 0.25*yROOH-0.75*XC
1.99e-11
<BP76>
ACROLEIN + O3 = 0.83*HO2 + 0.33*OH + 1.005*CO + 0.31*CO2 + 0.5*HCHO + 0.185*HCOOH + 0.5*GLY
1.40e-15*exp(-2528/T)
<BP77>
ACROLEIN + NO3 = 0.031*xHO2 + 0.967*MACO3 + 0.031*RO2C + 0.002*RO2XC + 0.002*zRNO3 +
1.18e-15
Saprc07tb ae6 v5.1 mech.def - AMAD
https://intrawiki.epa.gov/amad/index.php/Saprc07tb_ae6_v5.1_mech.def[12/1/2015 11:25:15 AM]
0.967*HNO3 + 0.031*xCO + 0.031*xRNO3 + 0.033*yROOH + 0.002*XN-1.097*XC
<BP78>ACROLEIN + O3P = RCHO
2.37e-12
<BP79>
ACROLEIN = 1.066*HO2 + 0.178*OH + 0.234*MEO2 + 0.33*MACO3 + 1.188*CO + 0.102*CO2 + 0.34*HCHO + 0.05*CCOOH-0.284*XC
1.0/<ACRO_09>
<BP80>
CCOOOH + OH = 0.98*MECO3 + 0.02*RO2C + 0.02*CO2 + 0.02*xOH + 0.02*xHCHO + 0.02*yROOH
5.28e-12
<BP81>CCOOOH = MEO2 + CO2 + OH
1.0/<PAA>
<BP82>
RCOOOH + OH = 0.806*RCO3 + 0.194*RO2C + 0.194*yROOH + 0.11*CO2 + 0.11*xOH + 0.11*xCCHO + 0.084*xHO2 + 0.084*xRCHO
6.42e-12
<BP84>HCOCO3 + NO = HO2 + CO + CO2 + NO2
1.0*K<BR31>
<BP85>HCOCO3 + NO2 = HO2 + CO + CO2 + NO3
1.0*K<BR28>
<BP86>
HCOCO3 + HO2 = 0.44*OH + 0.44*HO2 + 0.44*CO + 0.44*CO2 + 0.56*GLY + 0.15*O3
1.0*K<BR22>
<PO01> xHCHO = HCHO 1.0?RO2RO
<PO02> xHCHO = XC 1.0?RO2XRO
<PO03> xCCHO = CCHO 1.0?RO2RO
<PO04> xCCHO = 2*XC 1.0?RO2XRO
Saprc07tb ae6 v5.1 mech.def - AMAD
https://intrawiki.epa.gov/amad/index.php/Saprc07tb_ae6_v5.1_mech.def[12/1/2015 11:25:15 AM]
<PO05> xRCHO = RCHO 1.0?RO2RO
<PO06> xRCHO = 3*XC 1.0?RO2XRO
<PO07>xACETONE = ACETONE
1.0?RO2RO
<PO08>xACETONE = 3*XC
1.0?RO2XRO
<PO09> xMEK = MEK 1.0?RO2RO
<PO10> xMEK = 4*XC 1.0?RO2XRO
<PO11> xPROD2 = PRD2 1.0?RO2RO
<PO12> xPROD2 = 6*XC 1.0?RO2XRO
<PO13> xGLY = GLY 1.0?RO2RO
<PO14> xGLY = 2*XC 1.0?RO2XRO
<PO15> xMGLY = MGLY 1.0?RO2RO
<PO16> xMGLY = 3*XC 1.0?RO2XRO
<PO17> xBACL = BACL 1.0?RO2RO
<PO18> xBACL = 4*XC 1.0?RO2XRO
<PO19> xBALD = BALD 1.0?RO2RO
<PO20> xBALD = 7*XC 1.0?RO2XRO
<PO21> xAFG1 = AFG1 1.0?RO2RO
<PO22> xAFG1 = 5*XC 1.0?RO2XRO
<PO23> xAFG2 = AFG2 1.0?RO2RO
<PO24> xAFG2 = 5*XC 1.0?RO2XRO
<PO25> xAFG3 = AFG3 1.0?RO2RO
<PO26> xAFG3 = 7*XC 1.0?RO2XRO
<PO27> xMACR = MACR 1.0?RO2RO
<PO28> xMACR = 4*XC 1.0?RO2XRO
<PO29> xMVK = MVK 1.0?RO2RO
<PO30> xMVK = 4*XC 1.0?RO2XRO
<PO31> xIPRD = IPRD 1.0?RO2RO
<PO32> xIPRD = 5*XC 1.0?RO2XRO
<PO33> xRNO3 = RNO3 1.0?RO2RO
<PO34>xRNO3 = 6*XC + XN
1.0?RO2XRO
<PO35>zRNO3 = RNO3-1*XN
1.0?RO2NO
<PO36>zRNO3 = PRD2 + HO2
1.0?RO22NN
<PO37> zRNO3 = 6*XC 1.0?RO2XRO
<PO38>yROOH = ROOH-3*XC
1.0?RO2HO2
<PO39>yROOH = MEK-4*XC
1.0?RO2RO2M
<PO40> yROOH = 1.0?RO2RO
<PO41>yR6OOH = R6OOH-6*XC
1.0?RO2HO2
<PO42>yR6OOH = PRD2-6*XC
1.0?RO2RO2M
Saprc07tb ae6 v5.1 mech.def - AMAD
https://intrawiki.epa.gov/amad/index.php/Saprc07tb_ae6_v5.1_mech.def[12/1/2015 11:25:15 AM]
<PO43> yR6OOH = 1.0?RO2RO
<PO41a>yISOPOOH = ISOPOOH-6*XC
1.0?RO2HO2
<PO42b>yISOPOOH = PRD2-6*XC
1.0?RO2RO2M
<PO43c> yISOPOOH = 1.0?RO2RO
<PO44>yRAOOH = RAOOH-8*XC
1.0?RO2HO2
<PO45>yRAOOH = PRD2-6*XC
1.0?RO2RO2M
<PO46> yRAOOH = 1.0?RO2RO
<PO47>xHOCCHO = HOCCHO
1.0?RO2RO
<PO48> xHOCCHO = 2*XC 1.0?RO2XRO
<PO49>xACROLEIN = ACROLEIN
1.0?RO2RO
<PO50>xACROLEIN = 3*XC
1.0?RO2XRO
<BE01>CH4 + OH = MEO2
1.85e-12*exp(-1690/T)
<BE02>
ETHENE + OH = xHO2 + RO2C + 1.61*xHCHO + 0.195*xHOCCHO + yROOH
k0=1.00e-28*(T/300)(-4.50), kinf=8.80e-12*(T/300)(-0.85), F=0.60, n=1.0
<BE03>
ETHENE + O3 = 0.16*HO2 + 0.16*OH + 0.51*CO + 0.12*CO2 + HCHO + 0.37*HCOOH
9.14e-15*exp(-2580/T)
<BE04>
ETHENE + NO3 = xHO2 + RO2C + xRCHO + yROOH + XN-1*XC
3.30e-12*exp(-2880/T)
<BE05>
ETHENE + O3P = 0.8*HO2 + 0.29*xHO2 + 0.51*MEO2 + 0.29*RO2C + 0.51*CO + 0.278*xCO + 0.278*xHCHO + 0.1*CCHO + 0.012*xGLY + 0.29*yROOH + 0.2*XC
1.07e-11*exp(-800/T)
<BT01>
PROPENE + OH = 0.984*xHO2 + 0.984*RO2C + 0.016*RO2XC + 0.016*zRNO3 +
4.85e-12*exp(504/T)
Saprc07tb ae6 v5.1 mech.def - AMAD
https://intrawiki.epa.gov/amad/index.php/Saprc07tb_ae6_v5.1_mech.def[12/1/2015 11:25:15 AM]
0.984*xHCHO + 0.984*xCCHO + yROOH-0.048*XC
<BT02>
PROPENE + O3 = 0.165*HO2 + 0.35*OH + 0.355*MEO2 + 0.525*CO + 0.215*CO2 + 0.5*HCHO + 0.5*CCHO + 0.185*HCOOH + 0.075*CCOOH + 0.07*XC
5.51e-15*exp(-1878/T)
<BT03>
PROPENE + NO3 = 0.949*xHO2 + 0.949*RO2C + 0.051*RO2XC + 0.051*zRNO3 + yROOH + XN + 2.694*XC
4.59e-13*exp(-1156/T)
<BT04>
PROPENE + O3P = 0.45*RCHO + 0.55*MEK-0.55*XC
1.02e-11*exp(-280/T)
<BT05>
BUTADIENE13 + OH = 0.951*xHO2 + 1.189*RO2C + 0.049*RO2XC + 0.049*zRNO3 + 0.708*xHCHO + 0.48*xACROLEIN + 0.471*xIPRD + yROOH-0.797*XC
1.48e-11*exp(448/T)
<BT06>
BUTADIENE13 + O3 = 0.08*HO2 + 0.08*OH + 0.255*CO + 0.185*CO2 + 0.5*HCHO + 0.185*HCOOH + 0.5*ACROLEIN + 0.375*MVK + 0.125*PRD2-0.875*XC
1.34e-14*exp(-2283/T)
<BT07>
BUTADIENE13 + NO3 = 0.815*xHO2 + 0.12*xNO2 + 1.055*RO2C + 0.065*RO2XC + 0.065*zRNO3 + 0.115*xHCHO + 0.46*xMVK + 0.12*xIPRD +
1.00e-13
Saprc07tb ae6 v5.1 mech.def - AMAD
https://intrawiki.epa.gov/amad/index.php/Saprc07tb_ae6_v5.1_mech.def[12/1/2015 11:25:15 AM]
0.355*xRNO3 + yROOH + 0.525*XN-1.075*XC
<BT08>
BUTADIENE13 + O3P = 0.25*HO2 + 0.117*xHO2 + 0.118*xMACO3 + 0.235*RO2C + 0.015*RO2XC + 0.015*zRNO3 + 0.115*xCO + 0.115*xACROLEIN + 0.001*xAFG1 + 0.001*xAFG2 + 0.75*PRD2 + 0.25*yROOH-1.532*XC
2.26e-11*exp(-40/T)
<BE06>
ISOPRENE + OH = 0.907*xHO2 + 0.986*RO2C + 0.093*RO2XC + 0.093*zRNO3 + 0.624*xHCHO + 0.23*xMACR + 0.32*xMVK + 0.357*xIPRD + yISOPOOH + ISOPRXN-0.167*XC
2.54e-11*exp(410/T)
<BE07>
ISOPRENE + O3 = 0.066*HO2 + 0.266*OH + 0.192*xMACO3 + 0.192*RO2C + 0.008*RO2XC + 0.008*zRNO3 + 0.275*CO + 0.122*CO2 + 0.4*HCHO + 0.192*xHCHO + 0.204*HCOOH + 0.39*MACR + 0.16*MVK + 0.15*IPRD + 0.1*PRD2 + 0.2*yR6OOH-0.559*XC
7.86e-15*exp(-1912/T)
<BE08>
ISOPRENE + NO3 = 0.749*xHO2 + 0.187*xNO2 + 0.936*RO2C + 0.064*RO2XC + 0.064*zRNO3 + 0.936*xIPRD + yR6OOH +
3.03e-12*exp(-448/T)
Saprc07tb ae6 v5.1 mech.def - AMAD
https://intrawiki.epa.gov/amad/index.php/Saprc07tb_ae6_v5.1_mech.def[12/1/2015 11:25:15 AM]
0.813*XN-0.064*XC
<BE09>
ISOPRENE + O3P = 0.25*MEO2 + 0.24*xMACO3 + 0.24*RO2C + 0.01*RO2XC + 0.01*zRNO3 + 0.24*xHCHO + 0.75*PRD2 + 0.25*yR6OOH-1.01*XC
3.50e-11
<IS88>ISOPOOH + OH = IEPOX + OH
1.9e-11*exp(390/T)
<IS89>
ISOPOOH + OH = 0.16*xMVK + .10*xMACR + 0.35*RO2C + 0.05*xRNO3 + 0.26*xHCHO + .04*xRCHO + 0.31*xHO2 + 0.02*ARO2MN + 0.387*yISOPOOH + 0.61*RCHO + 0.61*OH
4.75e-12*exp(200/T)
<IS92>
ISOPOOH = OH + 0.91*HO2 + 0.75*HCHO + 0.45*MVK + 0.29*MACR + 0.09*RO2C + 0.11*RCHO + 0.05*ARO2MN-0.16*XC
1.0/<COOH>
<IS90>IEPOX + OH = IEPOXOO
5.78e-11*exp(-400/T)
<IS91>
IEPOXOO + HO2 = 0.725*MEK + 0.275*HOCCHO + 0.275*GLY + 0.275*MGLY + 1.125*OH + 0.825*HO2 + 0.200*CO2 + 0.375*HCHO + 0.074*HCOOH + 0.251*CO
2.06e-13*exp(1300/T)
<IS96>
IEPOXOO + NO = 0.725*MEK + 0.275*HOCCHO + 0.275*GLY + 0.275*MGLY + 0.125*OH + 0.825*HO2 +
2.60e-12*exp(380/T)
Saprc07tb ae6 v5.1 mech.def - AMAD
https://intrawiki.epa.gov/amad/index.php/Saprc07tb_ae6_v5.1_mech.def[12/1/2015 11:25:15 AM]
0.200*CO2 + 0.375*HCHO + 0.074*HCOOH + 0.251*CO + NO2
<IS112>
IEPOXOO + MEO2 = 0.363*MEK + 0.138*HOCCHO + 0.138*GLY + 0.138*MGLY + 0.063*OH + 0.413*HO2 + 0.100*CO2 + 0.188*HCHO + 0.037*HCOOH + 0.126*CO + 0.5*PRD2 + 0.5*HCHO + 0.5*HO2 + 0.25*HCHO + 0.25*MEOH-0.5*XC
2.00e-13
<IS113>
IEPOXOO + RO2C = 0.363*MEK + 0.138*HOCCHO + 0.138*GLY + 0.138*MGLY + 0.063*OH + 0.413*HO2 + 0.100*CO2 + 0.188*HCHO + 0.037*HCOOH + 0.126*CO + 0.5*PRD2-0.5*XC
3.50e-14
<IS114>
IEPOXOO + MECO3 = 0.725*MEK + 0.275*HOCCHO + 0.275*GLY + 0.275*MGLY + 0.125*OH + 0.825*HO2 + 0.200*CO2 + 0.375*HCHO + 0.074*HCOOH + 0.251*CO + MEO2 + CO2
4.40e-13*exp(1070/T)
<BT09>
APIN + OH = 0.799*xHO2 + 0.004*xRCO3 + 1.042*RO2C + 0.197*RO2XC + 0.197*zRNO3 + 0.002*xCO + 0.022*xHCHO + 0.776*xRCHO +
1.21e-11*exp(436/T)
Saprc07tb ae6 v5.1 mech.def - AMAD
https://intrawiki.epa.gov/amad/index.php/Saprc07tb_ae6_v5.1_mech.def[12/1/2015 11:25:15 AM]
0.034*xACETONE + 0.02*xMGLY + 0.023*xBACL + yR6OOH + TRPRXN + 6.2*XC
<BT10>
APIN + O3 = 0.009*HO2 + 0.102*xHO2 + 0.728*OH + 0.001*xMECO3 + 0.297*xRCO3 + 1.511*RO2C + 0.337*RO2XC + 0.337*zRNO3 + 0.029*CO + 0.051*xCO + 0.017*CO2 + 0.344*xHCHO + 0.24*xRCHO + 0.345*xACETONE + 0.008*MEK + 0.002*xGLY + 0.081*xBACL + 0.255*PRD2 + 0.737*yR6OOH + TRPRXN + 2.999*XC
5.00e-16*exp(-530/T)
<BT11>
APIN + NO3 = 0.056*xHO2 + 0.643*xNO2 + 0.007*xRCO3 + 1.05*RO2C + 0.293*RO2XC + 0.293*zRNO3 + 0.005*xCO + 0.007*xHCHO + 0.684*xRCHO + 0.069*xACETONE + 0.002*xMGLY + 0.056*xRNO3 + yR6OOH + 0.301*XN + TRPRXN + 5.608*XC
1.19e-12*exp(490/T)
<BT12>APIN + O3P = PRD2 + TRPRXN + 4*XC
3.20e-11
<BE13>
ACETYLENE + OH = 0.3*HO2 + 0.7*OH + 0.3*CO + 0.3*HCOOH + 0.7*GLY
k0=5.50e-30, kinf=8.30e-13*(T/300)(-2.00), F=0.60, n=1.0
<BE14>
ACETYLENE + O3 = 1.5*HO2 + 0.5*OH + 1.5*CO
1.00e-14*exp(-4100/T)
Saprc07tb ae6 v5.1 mech.def - AMAD
https://intrawiki.epa.gov/amad/index.php/Saprc07tb_ae6_v5.1_mech.def[12/1/2015 11:25:15 AM]
+ 0.5*CO2
<BE15>
BENZENE + OH = 0.57*HO2 + 0.29*xHO2 + 0.116*OH + 0.29*RO2C + 0.024*RO2XC + 0.024*zRNO3 + 0.29*xGLY + 0.57*CRES + 0.029*xAFG1 + 0.261*xAFG2 + 0.116*AFG3 + 0.314*yRAOOH + BENZRO2-0.976*XC
2.33e-12*exp(-193/T)
<BT13>
TOLUENE + OH = 0.181*HO2 + 0.454*xHO2 + 0.312*OH + 0.454*RO2C + 0.054*RO2XC + 0.054*zRNO3 + 0.238*xGLY + 0.151*xMGLY + 0.181*CRES + 0.065*xBALD + 0.195*xAFG1 + 0.195*xAFG2 + 0.312*AFG3 + 0.073*yR6OOH + 0.435*yRAOOH + TOLRO2-0.109*XC
1.81e-12*exp(338/T)
<BT14>
MXYL + OH = 0.159*HO2 + 0.52*xHO2 + 0.239*OH + 0.52*RO2C + 0.082*RO2XC + 0.082*zRNO3 + 0.1*xGLY + 0.38*xMGLY + 0.159*CRES + 0.041*xBALD + 0.336*xAFG1 + 0.144*xAFG2 + 0.239*AFG3 + 0.047*yR6OOH + 0.555*yRAOOH + XYLRO2 + 0.695*XC
2.31e-11
OXYL + OH = 0.161*HO2 + 0.554*xHO2 + 0.198*OH +
Saprc07tb ae6 v5.1 mech.def - AMAD
https://intrawiki.epa.gov/amad/index.php/Saprc07tb_ae6_v5.1_mech.def[12/1/2015 11:25:15 AM]
<BT15>
0.554*RO2C + 0.087*RO2XC + 0.087*zRNO3 + 0.084*xGLY + 0.238*xMGLY + 0.185*xBACL + 0.161*CRES + 0.047*xBALD + 0.253*xAFG1 + 0.253*xAFG2 + 0.198*AFG3 + 0.055*yR6OOH + 0.586*yRAOOH + XYLRO2 + 0.484*XC
1.36e-11
<BT16>
PXYL + OH = 0.159*HO2 + 0.487*xHO2 + 0.278*OH + 0.487*RO2C + 0.076*RO2XC + 0.076*zRNO3 + 0.286*xGLY + 0.112*xMGLY + 0.159*CRES + 0.088*xBALD + 0.045*xAFG1 + 0.067*xAFG2 + 0.278*AFG3 + 0.286*xAFG3 + 0.102*yR6OOH + 0.461*yRAOOH + XYLRO2 + 0.399*XC
1.43e-11
<BT17>
TMBENZ124 + OH = 0.022*HO2 + 0.627*xHO2 + 0.23*OH + 0.627*RO2C + 0.121*RO2XC + 0.121*zRNO3 + 0.074*xGLY + 0.405*xMGLY + 0.112*xBACL + 0.022*CRES + 0.036*xBALD + 0.088*xAFG1 + 0.352*xAFG2 + 0.23*AFG3 + 0.151*xAFG3 + 0.043*yR6OOH + 0.705*yRAOOH + XYLRO2 + 1.19*XC
3.25e-11
ETOH + OH = 0.95*HO2 +
Saprc07tb ae6 v5.1 mech.def - AMAD
https://intrawiki.epa.gov/amad/index.php/Saprc07tb_ae6_v5.1_mech.def[12/1/2015 11:25:15 AM]
<BT18>
0.05*xHO2 + 0.05*RO2C + 0.081*xHCHO + 0.95*CCHO + 0.01*xHOCCHO + 0.05*yROOH-0.001*XC
5.49e-13*(T/300)(2.00)*exp(530/T)
<BL01>ALK1 + OH = xHO2 + RO2C + xCCHO + yROOH
1.34e-12*(T/300)(2.00)*exp(-499/T)
<BL02>
ALK2 + OH = 0.965*xHO2 + 0.965*RO2C + 0.035*RO2XC + 0.035*zRNO3 + 0.261*xRCHO + 0.704*xACETONE + yROOH-0.105*XC
1.49e-12*(T/300)(2.00)*exp(-87/T)
<BL03>
ALK3 + OH = 0.695*xHO2 + 0.236*xTBUO + 1.253*RO2C + 0.07*RO2XC + 0.07*zRNO3 + 0.026*xHCHO + 0.445*xCCHO + 0.122*xRCHO + 0.024*xACETONE + 0.332*xMEK + 0.983*yROOH + 0.017*yR6OOH-0.046*XC
1.51e-12*exp(126/T)
<BL04>
ALK4 + OH = 0.83*xHO2 + 0.01*xMEO2 + 0.011*xMECO3 + 1.763*RO2C + 0.149*RO2XC + 0.149*zRNO3 + 0.002*xCO + 0.029*xHCHO + 0.438*xCCHO + 0.236*xRCHO + 0.426*xACETONE + 0.106*xMEK + 0.146*xPROD2 + yR6OOH-0.119*XC
3.75e-12*exp(44/T)
<BL05>
ALK5 + OH = 0.647*xHO2 + 1.605*RO2C + 0.353*RO2XC + 0.353*zRNO3 + 0.04*xHCHO + 0.106*xCCHO + 2.70e-12*exp(374/T)
Saprc07tb ae6 v5.1 mech.def - AMAD
https://intrawiki.epa.gov/amad/index.php/Saprc07tb_ae6_v5.1_mech.def[12/1/2015 11:25:15 AM]
0.209*xRCHO + 0.071*xACETONE + 0.086*xMEK + 0.407*xPROD2 + yR6OOH + 2.004*XC
<AALK>SOAALK + OH = OH + 0.47*ALKRXN
2.70e-12*exp(374/T)
<BL06>
OLE1 + OH = 0.871*xHO2 + 0.001*xMEO2 + 1.202*RO2C + 0.128*RO2XC + 0.128*zRNO3 + 0.582*xHCHO + 0.01*xCCHO + 0.007*xHOCCHO + 0.666*xRCHO + 0.007*xACETONE + 0.036*xACROLEIN + 0.001*xMACR + 0.012*xMVK + 0.009*xIPRD + 0.168*xPROD2 + 0.169*yROOH + 0.831*yR6OOH + 0.383*XC
6.72e-12*exp(501/T)
<BL07>
OLE1 + O3 = 0.095*HO2 + 0.057*xHO2 + 0.128*OH + 0.09*RO2C + 0.005*RO2XC + 0.005*zRNO3 + 0.303*CO + 0.088*CO2 + 0.5*HCHO + 0.011*xCCHO + 0.5*RCHO + 0.044*xRCHO + 0.003*xACETONE + 0.009*MEK + 0.185*HCOOH + 0.159*RCOOH + 0.268*PRD2 + 0.011*yROOH + 0.052*yR6OOH + 0.11*XC
3.19e-15*exp(-1701/T)
OLE1 + NO3 = 0.772*xHO2 + 1.463*RO2C + 0.228*RO2XC + 0.228*zRNO3 + 0.013*xCCHO +
Saprc07tb ae6 v5.1 mech.def - AMAD
https://intrawiki.epa.gov/amad/index.php/Saprc07tb_ae6_v5.1_mech.def[12/1/2015 11:25:15 AM]
<BL08> 0.003*xRCHO + 0.034*xACETONE + 0.774*xRNO3 + 0.169*yROOH + 0.831*yR6OOH + 0.226*XN-1.149*XC
5.37e-13*exp(-1047/T)
<BL09>
OLE1 + O3P = 0.45*RCHO + 0.39*MEK + 0.16*PRD2 + 1.13*XC
1.61e-11*exp(-326/T)
<BL10>
OLE2 + OH = 0.912*xHO2 + 0.953*RO2C + 0.088*RO2XC + 0.088*zRNO3 + 0.179*xHCHO + 0.835*xCCHO + 0.51*xRCHO + 0.144*xACETONE + 0.08*xMEK + 0.002*xMVK + 0.012*xIPRD + 0.023*xPROD2 + 0.319*yROOH + 0.681*yR6OOH + 0.135*XC
1.26e-11*exp(488/T)
<BL11>
OLE2 + O3 = 0.094*HO2 + 0.041*xHO2 + 0.443*OH + 0.307*MEO2 + 0.156*xMECO3 + 0.008*xRCO3 + 0.212*RO2C + 0.003*RO2XC + 0.003*zRNO3 + 0.299*CO + 0.161*CO2 + 0.131*HCHO + 0.114*xHCHO + 0.453*CCHO + 0.071*xCCHO + 0.333*RCHO + 0.019*xRCHO + 0.051*ACETONE + 0.033*MEK + 0.001*xMEK + 0.024*HCOOH + 0.065*CCOOH + 0.235*RCOOH + 0.037*PRD2 + 0.073*yROOH + 0.136*yR6OOH + 0.16*XC
8.59e-15*exp(-1255/T)
Saprc07tb ae6 v5.1 mech.def - AMAD
https://intrawiki.epa.gov/amad/index.php/Saprc07tb_ae6_v5.1_mech.def[12/1/2015 11:25:15 AM]
<BL12>
OLE2 + NO3 = 0.4*xHO2 + 0.426*xNO2 + 0.035*xMEO2 + 1.193*RO2C + 0.14*RO2XC + 0.14*zRNO3 + 0.072*xHCHO + 0.579*xCCHO + 0.163*xRCHO + 0.116*xACETONE + 0.002*xMEK + 0.32*xRNO3 + 0.319*yROOH + 0.681*yR6OOH + 0.254*XN + 0.13*XC
2.31e-13*exp(382/T)
<BL13>
OLE2 + O3P = 0.079*RCHO + 0.751*MEK + 0.17*PRD2 + 0.739*XC
1.43e-11*exp(111/T)
<BL14>
ARO1 + OH = 0.123*HO2 + 0.566*xHO2 + 0.202*OH + 0.566*RO2C + 0.11*RO2XC + 0.11*zRNO3 + 0.158*xGLY + 0.1*xMGLY + 0.123*CRES + 0.072*xAFG1 + 0.185*xAFG2 + 0.202*AFG3 + 0.309*xPROD2 + 0.369*yR6OOH + TOLRO2 + 0.31*XC
7.84e-12
<BL15>
ARO2MN + OH = 0.077*HO2 + 0.617*xHO2 + 0.178*OH + 0.617*RO2C + 0.128*RO2XC + 0.128*zRNO3 + 0.088*xGLY + 0.312*xMGLY + 0.134*xBACL + 0.077*CRES + 0.026*xBALD + 0.221*xAFG1 + 0.247*xAFG2 + 0.178*AFG3 + 0.068*xAFG3 + 0.057*xPROD2 +
3.09e-11
Saprc07tb ae6 v5.1 mech.def - AMAD
https://intrawiki.epa.gov/amad/index.php/Saprc07tb_ae6_v5.1_mech.def[12/1/2015 11:25:15 AM]
0.101*yR6OOH + XYLRO2 + 1.459*XC
<BL15b>
NAPHTHAL + OH = 0.077*HO2 + 0.617*xHO2 + 0.178*OH + 0.617*RO2C + 0.128*RO2XC + 0.128*zRNO3 + 0.088*xGLY + 0.312*xMGLY + 0.134*xBACL + 0.077*CRES + 0.026*xBALD + 0.221*xAFG1 + 0.247*xAFG2 + 0.178*AFG3 + 0.068*xAFG3 + 0.057*xPROD2 + 0.101*yR6OOH + PAHRO2 + 1.459*XC
3.09e-11
<BL16>
TERP + OH = 0.734*xHO2 + 0.064*xRCO3 + 1.211*RO2C + 0.201*RO2XC + 0.201*zRNO3 + 0.001*xCO + 0.411*xHCHO + 0.385*xRCHO + 0.037*xACETONE + 0.007*xMEK + 0.003*xMGLY + 0.009*xBACL + 0.003*xMVK + 0.002*xIPRD + 0.409*xPROD2 + yR6OOH + TRPRXN + 4.375*XC
2.27e-11*exp(435/T)
<BL17>
TERP + O3 = 0.078*HO2 + 0.046*xHO2 + 0.499*OH + 0.202*xMECO3 + 0.059*xRCO3 + 0.49*RO2C + 0.121*RO2XC + 0.121*zRNO3 + 0.249*CO + 0.063*CO2 + 0.127*HCHO + 0.033*xHCHO + 0.208*xRCHO +
8.28e-16*exp(-785/T)
Saprc07tb ae6 v5.1 mech.def - AMAD
https://intrawiki.epa.gov/amad/index.php/Saprc07tb_ae6_v5.1_mech.def[12/1/2015 11:25:15 AM]
0.057*xACETONE + 0.002*MEK + 0.172*HCOOH + 0.068*RCOOH + 0.003*xMGLY + 0.039*xBACL + 0.002*xMACR + 0.001*xIPRD + 0.502*PRD2 + 0.428*yR6OOH + TRPRXN + 3.852*XC
<BL18>
TERP + NO3 = 0.227*xHO2 + 0.287*xNO2 + 0.026*xRCO3 + 1.786*RO2C + 0.46*RO2XC + 0.46*zRNO3 + 0.012*xCO + 0.023*xHCHO + 0.002*xHOCCHO + 0.403*xRCHO + 0.239*xACETONE + 0.005*xMACR + 0.001*xMVK + 0.004*xIPRD + 0.228*xRNO3 + yR6OOH + 0.485*XN + TRPRXN + 3.785*XC
1.33e-12*exp(490/T)
<BL19>
TERP + O3P = 0.237*RCHO + 0.763*PRD2 + TRPRXN + 4.711*XC
4.02e-11
<BT19>
SESQ + OH = 0.734*xHO2 + 0.064*xRCO3 + 1.211*RO2C + 0.201*RO2XC + 0.201*zRNO3 + 0.001*xCO + 0.411*xHCHO + 0.385*xRCHO + 0.037*xACETONE + 0.007*xMEK + 0.003*xMGLY + 0.009*xBACL + 0.003*xMVK + 0.002*xIPRD + 0.409*xPROD2 + yR6OOH + SESQRXN + 9.375*XC
1.0*K<BL16>
Saprc07tb ae6 v5.1 mech.def - AMAD
https://intrawiki.epa.gov/amad/index.php/Saprc07tb_ae6_v5.1_mech.def[12/1/2015 11:25:15 AM]
<BT20>
SESQ + O3 = 0.078*HO2 + 0.046*xHO2 + 0.499*OH + 0.202*xMECO3 + 0.059*xRCO3 + 0.49*RO2C + 0.121*RO2XC + 0.121*zRNO3 + 0.249*CO + 0.063*CO2 + 0.127*HCHO + 0.033*xHCHO + 0.208*xRCHO + 0.057*xACETONE + 0.002*MEK + 0.172*HCOOH + 0.068*RCOOH + 0.003*xMGLY + 0.039*xBACL + 0.002*xMACR + 0.001*xIPRD + 0.502*PRD2 + 0.428*yR6OOH + SESQRXN + 8.852*XC
1.0*K<BL17>
<BT21>
SESQ + NO3 = 0.227*xHO2 + 0.287*xNO2 + 0.026*xRCO3 + 1.786*RO2C + 0.46*RO2XC + 0.46*zRNO3 + 0.012*xCO + 0.023*xHCHO + 0.002*xCCHO + 0.403*xRCHO + 0.239*xACETONE + 0.005*xMACR + 0.001*xMVK + 0.004*xIPRD + 0.228*xRNO3 + yR6OOH + 0.485*XN + SESQRXN + 8.785*XC
1.0*K<BL18>
<BT22>
SESQ + O3P = 0.237*RCHO + 0.763*PRD2 + SESQRXN + 9.711*XC
1.0*K<BL19>
<CI01> CL2 = 2*CL 1.0/<CL2>
<CI02>CL + NO + M = CLNO
7.60e-32*(T/300)(-1.80)
<CI03> CLNO = CL + NO 1.0/<CLNO_06>(-2.00)
Saprc07tb ae6 v5.1 mech.def - AMAD
https://intrawiki.epa.gov/amad/index.php/Saprc07tb_ae6_v5.1_mech.def[12/1/2015 11:25:15 AM]
<CI04>CL + NO2 = CLONO
k0=1.30e-30*(T/300) , kinf=1.00e-10*(T/300)(-1.00), F=0.60, n=1.0
<CI05>CL + NO2 = CLNO2
k0=1.80e-31*(T/300)(-2.00), kinf=1.00e-10*(T/300)(-1.00), F=0.60, n=1.0
<CI06>CLONO = CL + NO2
1.0/<CLONO>
<CI07>CLNO2 = CL + NO2
1.0/<CLNO2>
<CI08> CL + HO2 = HCL 3.44e-11*(T/300)(-0.56)
<CI09>CL + HO2 = CLO + OH
9.41e-12*(T/300)(2.10)
<CI10> CL + O3 = CLO 2.80e-11*exp(-250/T)
<CI11>CL + NO3 = CLO + NO2
2.40e-11
<CI12>CLO + NO = CL + NO2
6.20e-12*exp(295/T)
<CI13>CLO + NO2 = CLONO2
k0=1.80e-31*(T/300)(-3.40), kinf=1.50e-11*(T/300)(-1.90), F=0.60, n=1.0
<CI14>CLONO2 = CLO + NO2
1.0/<CLONO2_1>
<CI15>CLONO2 = CL + NO3
1.0/<CLONO2_2>
<CI16>CLONO2 = CLO + NO2
k0=4.48e-05*(T/300)(-1.00)*exp(-12530/T), kinf=3.71e15*(T/300)(3.50)*exp(-12530/T), F=0.60, n=1.0
<CI17>CL + CLONO2 = CL2 + NO3
6.20e-12*exp(145/T)
<CI18>CLO + HO2 = HOCL
2.20e-12*exp(340/T)
<CI19> HOCL = OH + CL 1.0/<HOCL_06>
<CI20>CLO + CLO = 0.29*CL2 + 1.42*CL
1.25e-11*exp(-1960/T)
<CI21> OH + HCL = CL 1.70e-12*exp(-230/T)
<CI22>CL + H2 = HCL + HO2
3.90e-11*exp(-2310/T)
<CP01>HCHO + CL = HCL + HO2 + CO
8.10e-11*exp(-30/T)
<CP02>CCHO + CL = HCL + MECO3
8.00e-11
<CP03>MEOH + CL = HCL + HCHO + 5.50e-11
Saprc07tb ae6 v5.1 mech.def - AMAD
https://intrawiki.epa.gov/amad/index.php/Saprc07tb_ae6_v5.1_mech.def[12/1/2015 11:25:15 AM]
HO2
<CP04>
RCHO + CL = HCL + 0.9*RCO3 + 0.1*RO2C + 0.1*xCCHO + 0.1*xCO + 0.1*xHO2 + 0.1*yROOH
1.23e-10
<CP05>
ACETONE + CL = HCL + RO2C + xHCHO + xMECO3 + yROOH
7.70e-11*exp(-1000/T)
<CP06>
MEK + CL = HCL + 0.975*RO2C + 0.039*RO2XC + 0.039*zRNO3 + 0.84*xHO2 + 0.085*xMECO3 + 0.036*xRCO3 + 0.065*xHCHO + 0.07*xCCHO + 0.84*xRCHO + yROOH + 0.763*XC
3.60e-11
<CP07>
RNO3 + CL = HCL + 0.038*NO2 + 0.055*HO2 + 1.282*RO2C + 0.202*RO2XC + 0.202*zRNO3 + 0.009*RCHO + 0.018*MEK + 0.012*PRD2 + 0.055*RNO3 + 0.159*xNO2 + 0.547*xHO2 + 0.045*xHCHO + 0.3*xCCHO + 0.02*xRCHO + 0.003*xACETONE + 0.041*xMEK + 0.046*xPROD2 + 0.547*xRNO3 + 0.908*yR6OOH + 0.201*XN-0.149*XC
1.92e-10
<CP08>
PRD2 + CL = HCL + 0.314*HO2 + 0.68*RO2C + 0.116*RO2XC + 0.116*zRNO3 + 0.198*RCHO + 0.116*PRD2 + 0.541*xHO2 + 0.007*xMECO3 + 2.00e-10
Saprc07tb ae6 v5.1 mech.def - AMAD
https://intrawiki.epa.gov/amad/index.php/Saprc07tb_ae6_v5.1_mech.def[12/1/2015 11:25:15 AM]
0.022*xRCO3 + 0.237*xHCHO + 0.109*xCCHO + 0.591*xRCHO + 0.051*xMEK + 0.04*xPROD2 + 0.686*yR6OOH + 1.262*XC
<CP09>
GLY + CL = HCL + 0.63*HO2 + 1.26*CO + 0.37*RCO3-0.37*XC
8.10e-11*exp(-30/T)
<CP10>MGLY + CL = HCL + CO + MECO3
8.00e-11
<CP11>CRES + CL = HCL + xHO2 + xBALD + yR6OOH
6.20e-11
<CP12>BALD + CL = HCL + BZCO3
8.00e-11
<CP13>
ROOH + CL = HCL + 0.414*OH + 0.588*RO2C + 0.414*RCHO + 0.104*xOH + 0.482*xHO2 + 0.106*xHCHO + 0.104*xCCHO + 0.197*xRCHO + 0.285*xMEK + 0.586*yROOH-0.287*XC
1.66e-10
<CP14>
R6OOH + CL = HCL + 0.145*OH + 1.078*RO2C + 0.117*RO2XC + 0.117*zRNO3 + 0.145*PRD2 + 0.502*xOH + 0.237*xHO2 + 0.186*xCCHO + 0.676*xRCHO + 0.28*xPROD2 + 0.855*yR6OOH + 0.348*XC
3.00e-10
RAOOH + CL = 0.404*HCL + 0.139*OH + 0.148*HO2 + 0.589*RO2C + 0.124*RO2XC + 0.124*zRNO3 + 0.074*PRD2 + 0.147*MGLY + 0.139*IPRD +
Saprc07tb ae6 v5.1 mech.def - AMAD
https://intrawiki.epa.gov/amad/index.php/Saprc07tb_ae6_v5.1_mech.def[12/1/2015 11:25:15 AM]
<CP15> 0.565*xHO2 + 0.024*xOH + 0.448*xRCHO + 0.026*xGLY + 0.03*xMEK + 0.252*xMGLY + 0.073*xAFG1 + 0.073*xAFG2 + 0.713*yR6OOH + 2.674*XC
4.29e-10
<TP01>
ACROLEIN + CL = 0.484*xHO2 + 0.274*xCL + 0.216*MACO3 + 1.032*RO2C + 0.026*RO2XC + 0.026*zRNO3 + 0.216*HCL + 0.484*xCO + 0.274*xHCHO + 0.274*xGLY + 0.484*xCLCCHO + 0.784*yROOH-0.294*XC
2.94e-10
<CP16>
MACR + CL = 0.25*HCL + 0.165*MACO3 + 0.802*RO2C + 0.033*RO2XC + 0.033*zRNO3 + 0.802*xHO2 + 0.541*xCO + 0.082*xIPRD + 0.18*xCLCCHO + 0.541*xCLACET + 0.835*yROOH + 0.208*XC
3.85e-10
<CP17>
MVK + CL = 1.283*RO2C + 0.053*RO2XC + 0.053*zRNO3 + 0.322*xHO2 + 0.625*xMECO3 + 0.947*xCLCCHO + yROOH + 0.538*XC
2.32e-10
IPRD + CL = 0.401*HCL + 0.084*HO2 + 0.154*MACO3 + 0.73*RO2C + 0.051*RO2XC + 0.051*zRNO3 + 0.042*AFG1 + 0.042*AFG2 +
Saprc07tb ae6 v5.1 mech.def - AMAD
https://intrawiki.epa.gov/amad/index.php/Saprc07tb_ae6_v5.1_mech.def[12/1/2015 11:25:15 AM]
<CP18> 0.712*xHO2 + 0.498*xCO + 0.195*xHCHO + 0.017*xMGLY + 0.009*xAFG1 + 0.009*xAFG2 + 0.115*xIPRD + 0.14*xCLCCHO + 0.42*xCLACET + 0.762*yR6OOH + 0.709*XC
4.12e-10
<CP19>
CLCCHO = HO2 + CO + RO2C + xCL + xHCHO + yROOH
1.0/<CLCCHO>
<CP20>CLCCHO + OH = RCO3-1*XC
3.10e-12
<CP21>CLCCHO + CL = HCL + RCO3-1*XC
1.29e-11
<CP22>
CLACET = MECO3 + RO2C + xCL + xHCHO + yROOH
5.00e-1/<CLACET>
<CP23> xCL = CL 1.0?RO2RO
<CP24> xCL = 1.0?RO2XRO
<CP25>xCLCCHO = CLCCHO
1.0?RO2RO
<CP26> xCLCCHO = 2*XC 1.0?RO2XRO
<CP27>xCLACET = CLACET
1.0?RO2RO
<CP28> xCLACET = 3*XC 1.0?RO2XRO
<CE01>CH4 + CL = HCL + MEO2
7.30e-12*exp(-1280/T)
<CE02>
ETHENE + CL = xHO2 + 2*RO2C + xHCHO + CLCHO
k0=1.60e-29*(T/300)(-3.30), kinf=3.10e-10*(T/300)(-1.00), F=0.60, n=1.0
<TE01>
PROPENE + CL = 0.124*HCL + 0.971*xHO2 + 0.971*RO2C + 0.029*RO2XC + 0.029*zRNO3 + 0.124*xACROLEIN + 0.306*xCLCCHO + 0.54*xCLACET + yROOH + 0.222*XC
2.67e-10
BUTADIENE13 + CL = 0.39*xHO2 + 0.541*xCL +
Saprc07tb ae6 v5.1 mech.def - AMAD
https://intrawiki.epa.gov/amad/index.php/Saprc07tb_ae6_v5.1_mech.def[12/1/2015 11:25:15 AM]
<TE02>
1.884*RO2C + 0.069*RO2XC + 0.069*zRNO3 + 0.863*xHCHO + 0.457*xACROLEIN + 0.473*xIPRD + yROOH-1.013*XC
4.90e-10
<CE03>
ISOPRENE + CL = 0.15*HCL + 0.738*xHO2 + 0.177*xCL + 1.168*RO2C + 0.085*RO2XC + 0.085*zRNO3 + 0.275*xHCHO + 0.177*xMVK + 0.671*xIPRD + 0.067*xCLCCHO + yR6OOH + 0.018*XC
4.80e-10
<TE03>
APIN + CL = 0.548*HCL + 0.252*xHO2 + 0.068*xCL + 0.034*xMECO3 + 0.05*xRCO3 + 0.016*xMACO3 + 2.258*RO2C + 0.582*RO2XC + 0.582*zRNO3 + 0.035*xCO + 0.158*xHCHO + 0.185*xRCHO + 0.274*xACETONE + 0.007*xGLY + 0.003*xBACL + 0.003*xMVK + 0.158*xIPRD + 0.006*xAFG1 + 0.006*xAFG2 + 0.001*xAFG3 + 0.109*xCLCCHO + yR6OOH + 3.543*XC
5.46e-10
<CE04>ACETYLENE + CL = HO2 + CO + XC
k0=5.20e-30*(T/300)(-2.40), kinf=2.20e-10, F=0.60, n=1.0
<TE04>
TOLUENE + CL = 0.894*xHO2 + 0.894*RO2C + 0.106*RO2XC + 0.106*zRNO3 + 0.894*xBALD + 0.106*XC
6.20e-11
MXYL + CL =
Saprc07tb ae6 v5.1 mech.def - AMAD
https://intrawiki.epa.gov/amad/index.php/Saprc07tb_ae6_v5.1_mech.def[12/1/2015 11:25:15 AM]
<TE05>
0.864*xHO2 + 0.864*RO2C + 0.136*RO2XC + 0.136*zRNO3 + 0.864*xBALD + 1.136*XC
1.35e-10
<TE06>
OXYL + CL = 0.864*xHO2 + 0.864*RO2C + 0.136*RO2XC + 0.136*zRNO3 + 0.864*xBALD + 1.136*XC
1.40e-10
<TE07>
PXYL + CL = 0.864*xHO2 + 0.864*RO2C + 0.136*RO2XC + 0.136*zRNO3 + 0.864*xBALD + 1.136*XC
1.44e-10
<TE08>
TMBENZ124 + CL = 0.838*xHO2 + 0.838*RO2C + 0.162*RO2XC + 0.162*zRNO3 + 0.838*xBALD + 2.162*XC
2.42e-10
<TE09>
ETOH + CL = HCL + 0.688*HO2 + 0.312*xHO2 + 0.312*RO2C + 0.503*xHCHO + 0.688*CCHO + 0.061*xHOCCHO + 0.312*yROOH-0.001*XC
8.60e-11*exp(45/T)
<BC01>ALK1 + CL = HCL + xHO2 + RO2C + xCCHO + yROOH
8.30e-11*exp(-100/T)
<BC02>
ALK2 + CL = HCL + 0.97*xHO2 + 0.97*RO2C + 0.03*RO2XC + 0.03*zRNO3 + 0.482*xRCHO + 0.488*xACETONE + yROOH-0.09*XC
1.20e-10*exp(40/T)
<BC03>
ALK3 + CL = HCL + 0.835*xHO2 + 0.094*xTBUO + 1.361*RO2C + 0.07*RO2XC + 0.07*zRNO3 + 0.078*xHCHO +
1.86e-10
Saprc07tb ae6 v5.1 mech.def - AMAD
https://intrawiki.epa.gov/amad/index.php/Saprc07tb_ae6_v5.1_mech.def[12/1/2015 11:25:15 AM]
0.34*xCCHO + 0.343*xRCHO + 0.075*xACETONE + 0.253*xMEK + 0.983*yROOH + 0.017*yR6OOH + 0.18*XC
<BC04>
ALK4 + CL = HCL + 0.827*xHO2 + 0.003*xMEO2 + 0.004*xMECO3 + 1.737*RO2C + 0.165*RO2XC + 0.165*zRNO3 + 0.003*xCO + 0.034*xHCHO + 0.287*xCCHO + 0.412*xRCHO + 0.247*xACETONE + 0.076*xMEK + 0.13*xPROD2 + yR6OOH + 0.327*XC
2.63e-10
<BC05>
ALK5 + CL = HCL + 0.647*xHO2 + 1.541*RO2C + 0.352*RO2XC + 0.352*zRNO3 + 0.022*xHCHO + 0.08*xCCHO + 0.258*xRCHO + 0.044*xACETONE + 0.041*xMEK + 0.378*xPROD2 + yR6OOH + 2.368*XC
4.21e-10
<BC06>
OLE1 + CL = 0.384*HCL + 0.873*xHO2 + 1.608*RO2C + 0.127*RO2XC + 0.127*zRNO3 + 0.036*xHCHO + 0.206*xCCHO + 0.072*xRCHO + 0.215*xACROLEIN + 0.019*xMVK + 0.038*xIPRD + 0.192*xCLCCHO + 0.337*xCLACET + 0.169*yROOH + 0.831*yR6OOH + 1.268*XC
3.92e-10
OLE2 + CL = 0.279*HCL + 0.45*xHO2 +
Saprc07tb ae6 v5.1 mech.def - AMAD
https://intrawiki.epa.gov/amad/index.php/Saprc07tb_ae6_v5.1_mech.def[12/1/2015 11:25:15 AM]
<BC07>
0.442*xCL + 0.001*xMEO2 + 1.492*RO2C + 0.106*RO2XC + 0.106*zRNO3 + 0.19*xHCHO + 0.383*xCCHO + 0.317*xRCHO + 0.086*xACETONE + 0.042*xMEK + 0.025*xMACR + 0.058*xMVK + 0.161*xIPRD + 0.013*xCLCCHO + 0.191*xCLACET + 0.319*yROOH + 0.681*yR6OOH + 0.294*XC
3.77e-10
<BC08>
ARO1 + CL = 0.84*xHO2 + 0.84*RO2C + 0.16*RO2XC + 0.16*zRNO3 + 0.84*xPROD2 + XC
2.16e-10
<BC09>
ARO2MN + CL = 0.828*xHO2 + 0.828*RO2C + 0.172*RO2XC + 0.172*zRNO3 + 0.469*xBALD + 0.359*xPROD2 + 2.531*XC
2.66e-10
<BC09b>
NAPHTHAL + CL = 0.828*xHO2 + 0.828*RO2C + 0.172*RO2XC + 0.172*zRNO3 + 0.469*xBALD + 0.359*xPROD2 + 2.531*XC
2.66e-10
<BC10>
TERP + CL = 0.548*HCL + 0.252*xHO2 + 0.068*xCL + 0.034*xMECO3 + 0.05*xRCO3 + 0.016*xMACO3 + 2.258*RO2C + 0.582*RO2XC + 0.582*zRNO3 + 0.035*xCO + 0.158*xHCHO + 0.185*xRCHO + 0.274*xACETONE + 0.007*xGLY +
5.46e-10
Saprc07tb ae6 v5.1 mech.def - AMAD
https://intrawiki.epa.gov/amad/index.php/Saprc07tb_ae6_v5.1_mech.def[12/1/2015 11:25:15 AM]
0.003*xBACL + 0.003*xMVK + 0.158*xIPRD + 0.006*xAFG1 + 0.006*xAFG2 + 0.001*xAFG3 + 0.109*xCLCCHO + yR6OOH + 3.543*XC
<BC11>
SESQ + CL = 0.252*xHO2 + 0.068*xCL + 0.034*xMECO3 + 0.05*xRCO3 + 0.016*xMACO3 + 2.258*RO2C + 0.582*RO2XC + 0.582*zRNO3 + 0.548*HCL + 0.035*xCO + 0.158*xHCHO + 0.185*xRCHO + 0.274*xACETONE + 0.007*xGLY + 0.003*xBACL + 0.003*xMVK + 0.158*xIPRD + 0.006*xAFG1 + 0.006*xAFG2 + 0.001*xAFG3 + 0.109*xCLCCHO + yR6OOH + 8.543*XC
1.0*K<BC10>
<AE51>BENZRO2 + NO = NO + BNZNRXN
1.0*K<BR07>
<AE52>BENZRO2 + HO2 = HO2 + BNZHRXN
1.0*K<BR08>
<AE53>XYLRO2 + NO = NO + XYLNRXN
1.0*K<BR07>
<AE54>XYLRO2 + HO2 = HO2 + XYLHRXN
1.0*K<BR08>
<AE55>TOLRO2 + NO = NO + TOLNRXN
1.0*K<BR07>
<AE56>TOLRO2 + HO2 = HO2 + TOLHRXN
1.0*K<BR08>
<AE55b>PAHRO2 + NO = NO + PAHNRXN
1.0*K<BR07>
<AE56b>PAHRO2 + HO2 = HO2 + PAHHRXN
1.0*K<BR08>
<TR01>HCHO_PRIMARY =
1.0/<HCHOR_06>
<TR02>HCHO_PRIMARY =
1.0/<HCHOM_06>
Saprc07tb ae6 v5.1 mech.def - AMAD
https://intrawiki.epa.gov/amad/index.php/Saprc07tb_ae6_v5.1_mech.def[12/1/2015 11:25:15 AM]
<TR03>HCHO_PRIMARY + OH = OH
5.40e-12*exp(135/T)
<TR05>HCHO_PRIMARY + NO3 = NO3
2.00e-12*exp(-2431/T)
<TR06>HCHO_PRIMARY + CL = CL
8.10e-11*exp(-30/T)
<TR07>CCHO_PRIMARY + OH = OH
4.40e-12*exp(365/T)
<TR08>CCHO_PRIMARY =
1.0/<CCHO_R>
<TR09>CCHO_PRIMARY + NO3 = NO3
1.40e-12*exp(-1860/T)
<TR10>CCHO_PRIMARY + CL = CL
8.00e-11
<TR11>ACRO_PRIMARY + OH = OH
1.99e-11
<TR12>ACRO_PRIMARY + O3 = O3
1.40e-15*exp(-2528/T)
<TR13>ACRO_PRIMARY + NO3 = NO3
1.18e-15
<TR14>ACRO_PRIMARY + O3P = O3P
2.37e-12
<TR15>ACRO_PRIMARY =
1.0/<ACRO_09>
<TR16>ACRO_PRIMARY + CL = CL
2.94e-10
<HET_N02>NO2 = 0.5*HONO + 0.5*HNO3
1.0~<HETERO_NO2>
<HET_N2O5IJ>N2O5 = HNO3 + H2NO3PIJ
1.0~<HETERO_N2O5IJ>
<HET_N2O5K>N2O5 = HNO3 + H2NO3PK
1.0~<HETERO_N2O5K>
<HET_H2NO3PIJA>H2NO3PIJ = HNO3
1.0~<HETERO_H2NO3PAIJ>
<HET_H2NO3PKA>H2NO3PK = HNO3
1.0~<HETERO_H2NO3PAK>
<HET_H2NO3PIB>H2NO3PIJ + ACLI = CLNO2
1.0~<HETERO_H2NO3PBIJ>
<HET_H2NO3PJB>H2NO3PIJ + ACLJ = CLNO2
1.0~<HETERO_H2NO3PBIJ>
<HET_H2NO3PKB>H2NO3PK + ACLK = CLNO2
1.0~<HETERO_H2NO3PBK>
<HAL_Ozone> O3 =min(1.0E-40*exp(78.4256*P)+4.0582E-9*exp(5.8212*P), 2.4E-06)
Set to zero if sun is below the horizon and if surface does not include sea or surf zones; P
CMAQv5.1_Halogen_chemistry
Saprc07tb ae6 v5.1 mech.def - AMAD
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equals air pressure in atmospheres
<OLIG_XYLENE1>AXYL1J = 1.1428*AOLGAJ
9.48816E-6
<OLIG_XYLENE2>AXYL2J = 1.1428*AOLGAJ
9.48816E-6
<OLIG_TOLUENE1>ATOL1J = 1.0000*AOLGAJ
9.48816E-6
<OLIG_TOLUENE2>ATOL2J = 1.0000*AOLGAJ
9.48816E-6
<OLIG_BENZENE1>ABNZ1J = 0.85714*AOLGAJ
9.48816E-6
<OLIG_BENZENE2>ABNZ2J = 0.85714*AOLGAJ
9.48816E-6
<OLIG_TERPENE1>ATRP1J = 1.0000*AOLGBJ
9.48816E-6
<OLIG_TERPENE2>ATRP2J = 1.0000*AOLGBJ
9.48816E-6
<OLIG_ISOPRENE1>AISO1J = 0.50*AOLGBJ
9.48816E-6
<OLIG_ISOPRENE2>AISO2J = 0.50*AOLGBJ
9.48816E-6
<OLIG_SESQT1>ASQTJ = 1.50*AOLGBJ
9.48816E-6
<OLIG_PAH1>APAH1J = 1.4286*AOLGAJ
9.48816E-6
<OLIG_PAH2>APAH2J = 1.4286*AOLGAJ
9.48816E-6
<OLIG_ALK1>AALK1J = 1.7143*AOLGAJ
9.48816E-6
<OLIG_ALK2>AALK2J = 1.7143*AOLGAJ
9.48816E-6
<RPOAGEPI>APOCI + OH = 1.25*APNCOMI + APOCI + OH
2.5E-12
<RPOAGELI>APNCOMI + OH = OH
1.0~<HETERO_PNCOMLI>
<RPOAGEPJ>APOCJ + OH = 1.25*APNCOMJ + APOCJ + OH
2.5E-12
<RPOAGELJ>APNCOMJ + OH = OH
1.0~<HETERO_PNCOMLJ>
<HET_IEPOX> IEPOX = AISO3J 1.0~<HETERO_IEPOX>
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Sapc07t species table
The mechanism uses the below model species.
Name Defintion Phase Molecular Weight
AALK1J Accumulation Mode Alkane Product 1 Aerosol 168.00
AALK2J Accumulation Mode Alkane Product 2 Aerosol 168.00
ABNZ1J Accumulation Mode Benzene Product 1 Aerosol 144.00
ABNZ2J Accumulation Mode Benzene Product 2 Aerosol 144.00
ACETONE Acetone Gas 58.10
ACETYLENE Acetylene Gas 26.00
ACLI Aitken Mode Chlorine Aerosol 35.50
ACLJ Accumulation Mode Chlorine Aerosol 35.50
ACLK Coarse Mode Chlorine Aerosol 35.50
ACRO_PRIMARY Acrolein emissions tracer Gas 56.10
ACROLEIN Acrolein Gas 56.10
AFG1Lumped photoreactive monounsaturated dicarbonyl aromatic fragmentation products that photolyze to form radicals
Gas 98.10
AFG2Lumped photoreactive monounsaturated dicarbonyl aromatic fragmentation products that photolyze to form non-radical products
Gas 98.10
AFG3Lumped diunsaturatred dicarbonyl aromatic fragmentation product.
Gas 124.10
AISO1J Accumulation Mode Isoprene Product 1 Aerosol 96.00
AISO2J Accumulation Mode Isoprene Product 2 Aerosol 96.00
AISO3J Accumulation Mode Isoprene Product 3 Aerosol 168.20
ALK1Alkanes and other non-aromatic compounds that react only with OH, and have kOH between 2 and 5 x 102 ppm-1 min-1. (Primarily ethane)
Gas 30.10
ALK2Alkanes and other non-aromatic compounds that react only with OH, and have kOH between 5 x 102 and 2.5 x 103 ppm-1 min-1. (Primarily propane and acetylene)
Gas 36.70
ALK3Alkanes and other non-aromatic compounds that react only with OH, and have kOH between 2.5 x 103 and 5 x 103 ppm-1 min-1.
Gas 58.60
ALK4Alkanes and other non-aromatic compounds that react only with OH, and have kOH between 5 x 103 and 1 x 104 ppm-1 min-1.
Gas 77.60
ALK5Alkanes and other non-aromatic compounds that react only with OH, and have kOH greater than 1 x 104 ppm-1 min-1.
Gas 118.90
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ALKRXN Precursor of Terpene Aerosol Material Gas 112.00
AOLGAJ Accumulation Mode Oligomerized Anthropogenic Material Aerosol 176.40
AOLGBJ Accumulation Mode Oligomerized Biogenic Material Aerosol 252.00
APAH1J Accumulation Mode PAH Product 1 Aerosol 243.00
APAH2J Accumulation Mode PAH Product 2 Aerosol 243.00
APIN a-pinene Gas 136.20
APNCOMInon-carbon organic matter (H, O, etc.) attached to POC in aitken mode
Aerosol 220.00
APNCOMJnon-carbon organic matter (H, O, etc.) attached to POC in accumulation mode
Aerosol 220.00
APOCI primary organic carbon in aitken mode Aerosol 220.00
APOCJ primary organic carbon in accumulation mode Aerosol 220.00
ARO1 Aromatics with kOH < 2x104 ppm-1 min-1. Gas 95.20
ARO2MN ARO2 minus naphthalene Gas 118.70
ASQTJ Accumulation Mode Sesquiterpene Aerosol Aerosol 378.00
ATOL1J Accumulation Mode Toulene Product 1 Aerosol 168.00
ATOL2J Accumulation Mode Toulene Product 2 Aerosol 168.00
ATRP1J Accumulation Mode Terpene Product 1 Aerosol 168.00
ATRP2J Accumulation Mode Terpene Product 2 Aerosol 168.00
AXYL1J Accumulation Mode Xylene Product 1 Aerosol 192.00
AXYL2J Accumulation Mode Xylene Product 2 Aerosol 192.00
BACL Biacetyl Gas 86.10
BALD Aromatic aldehydes (e.g., benzaldehyde) Gas 106.10
BENZENE Benzene Gas 78.10
BENZRO2Peroxy radical tracer from Benzene and OH reaction used to produce aerosol material
Gas 159.10
BNZHRXN Precursor of Hydro-Benzene Aerosol Material Gas 159.10
BNZNRXN Precursor of Nitro-Benzene Aerosol Material Gas 159.10
BUTADIENE13 1,3-butadiene Gas 54.10
BZCO3 Peroxyacyl radical formed from Aromatic Aldehydes Gas 137.10
BZO Phenoxy Radicals Gas 93.00
CCHO Acetaldehyde Gas 44.10
CCHO_PRIMARY Acetaldehyde Emissions Tracer Gas 44.10
CCOOH Acetic Acid. Also used for peroxyacetic acid in Carter Gas 60.10
CCOOOH Proposed for Peroxyacetic Acid Gas 76.00
CL Chlorine atoms Gas 35.50
CL2 Chlorine molecules Gas 70.00
CLACETChloroacetone (and other alpha-chloro ketones that are assumed to be similarly photoreactive)
Gas 92.50
CLCCHOChloroacetaldehyde (and other alpha-chloro aldehydes that are assumed to be similarly photoreactive)
Gas 78.50
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CLCHO Formyl Chloride (assumed to be unreactive) Gas 64.50
CLNO Nitrosyl Chloride Gas 65.50
CLNO2 Nitryl Chloride Gas 81.50
CLO Chlorine Monoxide Radicals Gas 51.50
CLONO Nitrous Hypochloride Gas 81.50
CLONO2 Chlorine Nitrate Gas 97.50
CO Carbon Monoxide Gas 28.00
CO2 Carbon Dioxide Gas 44.00
COOH Methyl Hydroperoxide Gas 48.00
CRES Phenols and Cresols Gas 108.10
ETHENE Ethene Gas 28.10
ETOH Ethanol Gas 46.10
GLY Glyoxal Gas 58.00
H2NO3PIJ Fine Mode Dissolved Nitric Acid Gas 64.00
H2NO3PK Coarse Mode Dissolved Nitric Acid Gas 64.00
HCHO Formaldehyde Gas 30.00
HCHO_PRIMARY Formaldehyde Emission Tracer Gas 30.00
HCL Hydrochloric acid Gas 36.50
HCOCO3 acylperoxy radicals from glyoxal Gas 89.00
HCOOH Formic Acid Gas 46.00
HNO3 Nitric Acid Gas 63.00
HNO4 Peroxynitric Acid Gas 79.00
HO2 Hydroperoxide Radicals Gas 33.00
HO2H Hydrogen Peroxide Gas 34.00
HOCCHO Glycolaldehyde Gas 60.10
HOCL Hypochlorous acid Gas 52.50
HONO Nitrous Acid Gas 47.00
IEPOX dihydroxyepoxides Gas 118.13
IEPOXOO peroxy radical from IEPOX Gas 149.12
IPRD Lumped isoprene product species Gas 100.10
ISOPOOH hydroxyhydroperoxides from ISOPO2 Gas 118.20
ISOPRENE Isoprene Gas 68.10
ISOPRXN SOA precursor compounds from isoprene Gas 68.00
MACO3Peroxyacyl radicals formed from methacrolein and other acroleins.
Gas 101.10
MACR Methacrolein Gas 70.10
MAPAN PAN analogue formed from Methacrolein Gas 147.10
MECO3 Acetyl Peroxy Radicals Gas 75.00
MEK
Ketones and other non-aldehyde oxygenated products which react with OH radicals faster than 5 x 10-13 but slower than 5 x 10-12 cm3 molec-2 sec-1. (Based on mechanism for
Gas 72.10
Sapc07t species table - AMAD
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methyl ethyl ketone).
MEO2 Methyl Peroxy Radicals Gas 47.00
MEOH Methanol Gas 32.00
MGLY Methyl Glyoxal Gas 72.10
MVK Methyl Vinyl Ketone Gas 70.10
MXYL m-xylene Gas 106.20
N2O5 Nitrogen Pentoxide Gas 108.00
NAPHTHAL naphthalene Gas 118.70
NO Nitric Oxide Gas 30.00
NO2 Nitrogen Dioxide Gas 46.00
NO3 Nitrate Radical Gas 62.00
NPHE Nitrophenols Gas 139.10
O1D Excited Oxygen Atoms Gas 16.00
O3 Ozone Gas 48.00
O3P Ground State Oxygen Atoms Gas 16.00
OH Hydroxyl Radicals Gas 17.00
OLE1 Alkenes (other than ethene) with kOH < 7x104 ppm-1 min-1. Gas 72.30
OLE2 Alkenes with kOH > 7x104 ppm-1 min-1. Gas 75.80
OXYL o-xylene Gas 106.20
PAHHRXN Precursor of Hydro-Naphthalene Aerosol Material Gas 172.10
PAHNRXN Precursor of Nitro-Naphthalene Aerosol Material Gas 172.10
PAHRO2Naphthalene hydroxyperoxy radical tracker from naphthalene and OH reaction; an aerosol precursor
Gas 187.20
PAN Peroxy Acetyl Nitrate Gas 121.10
PAN2 PPN and other higher alkyl PAN analogues Gas 135.10
PBZN PAN analogues formed from Aromatic Aldehydes Gas 183.10
PRD2Ketones and other non-aldehyde oxygenated products which react with OH radicals faster than 5 x 10-12 cm3 molec-2 sec-1.
Gas 116.20
PROPENE propene Gas 42.10
PXYL p-xylene Gas 106.20
R6OOH
Lumped organic hydroperoxides with 5 or more carbons (other than those formed following OH addition to aromatic rings, which is reprsented separately). Mechanism based on that estimated for 3-hexyl hydroperoxide.
Gas 118.20
RAOOH
Organic hydroperoxides formed following OH addition to aromatic rings, which is reprsented separately because of their probable role in SOA formation. Mechanism based on two isomers expected to be formed in the m-xylene system.
Gas 188.20
RCHOLumped C3+ Aldehydes (mechanism based on propionaldehyde)
Gas 58.10
RCO3 Peroxy Propionyl and higher peroxy acyl Radicals Gas 89.10
Higher organic acids and, in Carter, peroxy acids
Sapc07t species table - AMAD
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RCOOH (mechanism based on propionic acid).
Gas 74.10
RCOOOH Proposed Higher organic peroxy acids Gas 74.10
RNO3 Lumped Organic Nitrates Gas 147.20
RO2CPeroxy Radical Operator representing NO to NO2 and NO3 to NO2 conversions, and the effects of peroxy radical reactions on acyl peroxy and other peroxy radicals.
Gas 1.00
RO2XC
Peroxy Radical Operator representing NO consumption (used in conjunction with organic nitrate formation), and the effects of peroxy radical reactions on NO3, acyl peroxy radicals, and other peroxy radicals.
Gas 1.00
ROOHLumped organic hydroperoxides with 2-4 carbons. Mechanism based on that estimated for n-propyl hydroperoxide.
Gas 76.10
SESQ Sesquiterpenes Gas 204.40
SESQRXN Precursor of Sesquiterpenes Aerosol Material Gas 204.40
SO2 Sulfur Dioxide Gas 64.10
SOAALK Alkanes that produce aerosol material Gas 112.00
SULF Sulfates (SO3 or H2SO4) Gas 98.10
SULRXN Precursor of Aerosol Sulfate Gas 98.10
TBUO t-Butoxy Radicals Gas 73.00
TERP Terpenes Gas 136.20
TMBENZ124 1,2,4-trimethyl benzene Gas 120.20
TOLHRXN Precursor of Hydro-Toulene Aerosol Material Gas 172.10
TOLNRXN Precursor of Nitro-Toulene Aerosol Material Gas 172.10
TOLRO2Peroxy Radical tracker from TOLUENE and ARO1 reactions with OH; an aerosol precursor
Gas 172.10
TOLUENE toluene Gas 92.10
TRPRXN Precursor of Terpene Aerosol Material Gas 136.20
xACETONEACETONE production operator via reaction with Peroxy, Acetyl Peroxy, their operators, NO or NO3 Radicals (yield vary based on radical)
Gas 58.10
xACROLEINACROLEIN production operator via reaction with Peroxy, Acetyl Peroxy, their operators, NO or NO3 Radicals (yield vary based on radical)
Gas 56.10
xAFG1AFG1 production operator via reaction with Peroxy, Acetyl Peroxy, their operators, NO or NO3 Radicals (yield vary based on radical)
Gas 98.10
xAFG2AFG2 production operator via reaction with Peroxy, Acetyl Peroxy, their operators, NO or NO3 Radicals (yield vary based on radical)
Gas 98.10
xAFG3AFG3 production operator via reaction with Peroxy, Acetyl Peroxy, their operators, NO or NO3 Radicals (yield vary based on radical)
Gas 124.70
BACL production operator via reaction with Peroxy, Acetyl
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xBACL Peroxy, their operators, NO or NO3 Radicals (yield vary based on radical)
Gas 86.10
xBALDBALD production operator via reaction with Peroxy, Acetyl Peroxy, their operators, NO or NO3 Radicals (yield vary based on radical)
Gas 106.10
xCCHOCCHO production operator via reaction with Peroxy, Acetyl Peroxy, their operators, NO or NO3 Radicals (yield vary based on radical)
Gas 44.10
xCLCl production operator via reaction with Peroxy, Acetyl Peroxy, their operators, NO or NO3 Radicals (yield vary based on radical)
Gas 35.50
xCLACETCLACET production operator via reaction with Peroxy, Acetyl Peroxy, their operators, NO or NO3 Radicals (yield vary based on radical)
Gas 92.50
xCLCCHOCLCCHO production operator via reaction with Peroxy, Acetyl Peroxy, their operators, NO or NO3 Radicals (yield vary based on radical)
Gas 78.50
xCOCO production operator via reaction with Peroxy, Acetyl Peroxy, their operators, NO or NO3 Radicals (yield vary based on radical)
Gas 28.00
xGLYGLY production operator via reaction with Peroxy, Acetyl Peroxy, their operators, NO or NO3 Radicals (yield vary based on radical)
Gas 58.00
xHCHOHCHO production operator via reaction with Peroxy, Acetyl Peroxy, their operators, NO or NO3 Radicals (yield vary based on radical)
Gas 30.00
xHO2Formation of HO2 from alkoxy radicals formed in peroxy radical reactions with NO and NO3 (100% yields) and RO2 (50% yields)
Gas 33.00
xHOCCHOHOCCHO production operator via reaction with Peroxy, Acetyl Peroxy, their operators, NO or NO3 Radicals (yield vary based on radical)
Gas 60.10
xIPRDIPRD production operator via reaction with Peroxy, Acetyl Peroxy, their operators, NO or NO3 Radicals (yield vary based on radical)
Gas 100.10
xMACO3MACO3 production operator via reaction with Peroxy, Acetyl Peroxy, their operators, NO or NO3 Radicals (yield vary based on radical)
Gas 101.10
xMACRMACR production operator via reaction with Peroxy, Acetyl Peroxy, their operators, NO or NO3 Radicals (yield vary based on radical)
Gas 70.10
xMECO3MECO3 production operator via reaction with Peroxy, Acetyl Peroxy, their operators, NO or NO3 Radicals (yield vary based on radical)
Gas 75.00
xMEKMEK production operator via reaction with Peroxy, Acetyl Peroxy, their operators, NO or NO3 Radicals (yield vary based on radical)
Gas 72.10
Sapc07t species table - AMAD
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xMEO2MEO2 production operator via reaction with Peroxy, Acetyl Peroxy, their operators, NO or NO3 Radicals (yield vary based on radical)
Gas 47.00
xMGLYMGLY production operator via reaction with Peroxy, Acetyl Peroxy, their operators, NO or NO3 Radicals (yield vary based on radical)
Gas 72.10
xMVKMVK production operator via reaction with Peroxy, Acetyl Peroxy, their operators, NO or NO3 Radicals (yield vary based on radical)
Gas 70.10
xNO2NO2 production operator via reaction with Peroxy, Acetyl Peroxy, their operators, NO or NO3 Radicals (yield vary based on radical)
Gas 46.00
xOHOH production operator via reaction with Peroxy, Acetyl Peroxy, their operators, NO or NO3 Radicals (yield vary based on radical)
Gas 17.00
xPROD2PROD2 production operator via reaction with Peroxy, Acetyl Peroxy, their operators, NO or NO3 Radicals (yield vary based on radical)
Gas 116.20
xRCHORCHO production operator via reaction with Peroxy, Acetyl Peroxy, their operators, NO or NO3 Radicals (yield vary based on radical)
Gas 58.10
xRCO3RCO3 production operator via reaction with Peroxy, Acetyl Peroxy, their operators, NO or NO3 Radicals (yield vary based on radical)
Gas 89.10
xRNO3RNO3 production operator via reaction with Peroxy, Acetyl Peroxy, their operators, NO or NO3 Radicals (yield vary based on radical)
Gas 147.20
xTBUOTBUO production operator via reaction with Peroxy, Acetyl Peroxy, their operators, NO or NO3 Radicals (yield vary based on radical)
Gas 73.00
XYLHRXN Precursor of Hydro-Xylene Aerosol Material Gas 187.20
XYLNRXN Precursor of Nitro-Xylene Aerosol Material Gas 187.20
XYLRO2Peroxy Radical tracker from xylene and ARO2 reactions with OH;an aerosol precursor
Gas 187.20
yISOPOOHisoprene hydroperoxide production operator via reaction with Peroxy, Acetyl Peroxy, their operators, NO or NO3 Radicals (yield vary based on radical)
Gas 118.20
yR6OOHR6OOH production operator via reaction with Peroxy, Acetyl Peroxy, their operators, NO or NO3 Radicals (yield vary based on radical)
Gas 118.20
yRAOOHRAOOH production operator via reaction with Peroxy, Acetyl Peroxy, their operators, NO or NO3 Radicals (yield vary based on radical)
Gas 188.20
yROOHROOH production operator via reaction with Peroxy, Acetyl Peroxy, their operators, NO or NO3 Radicals (yield vary based on radical)
Gas 76.10
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zRNO3RNO3 production operator via reaction with Peroxy, Acetyl Peroxy, their operators, NO or NO3 Radicals (yield vary based on radical)
Gas 147.20
Saprc07tc ae6 v5.1 mech.def - AMAD
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Saprc07tc ae6 v5.1 mech.def
Information is taken directly from the mech.def file.
Fall-off/pressure dependent reaction rate constants ([M] equals air number density):
For rate constants with ko, kinf, n, F values: k = [ k0[M]/(1+k0[M]/kinf)]FG, where G=1/[1+(log(k0[M]/kinf)/n)-2)]For rate constants with k1, k2: k = k1 + k2 [M]For rate constants with k0, k2, k3: k = k0 + k3[M]/(1+k3[M]/k2)For rate constants with k1, k2, k3: k = k1 + k2[M] + k3
For rate constants with the form A/<PHOT>, k equals A times the photolysis rates, PHOT.
For rate constants with the form A~<HETERO>, k equals A times the heterogeneous rate constant, HETERO.
For rate constants with the form A*K<RCONST>, k equals A times the previously defined rate constant, RCONST.
Units of rate constants give reactions rates in units of molecules cm-3 s-1. Note that T equals air temperature in degrees K in the below table.
Check the species table for the reactants and products used the below reactions.
Label Reaction Rate Const Notes Reference
<1> NO2 = NO + O3P 1.0/<NO2_06>
<2>O3P + O2 + M = O3
5.68e-34*(T/300)(-2.60)
<3> O3P + O3 = 8.00e-12*exp(-2060/T)
<4> O3P + NO = NO2k0=9.00e-32*(T/300)(-1.50), kinf=3.00e-11, F=0.60, n=1.0
<5> O3P + NO2 = NO 5.50e-12*exp(188/T)
<6> O3P + NO2 = NO3
k0=2.50e-31*(T/300)(-1.80), kinf=2.20e-11*(T/300)(-0.70), F=0.60, n=1.0
<7> O3 + NO = NO2 3.00e-12*exp(-1500/T)
<8> O3 + NO2 = NO3 1.40e-13*exp(-2470/T)
<9>NO + NO3 = 2*NO2
1.80e-11*exp(110/T)
<10>NO + NO + O2 = 2*NO2
3.30e-39*exp(530/T)
<11>NO2 + NO3 = N2O5
k0=3.60e-30*(T/300)(-4.10), kinf=1.90e-12*(T/300)(0.20), F=0.35, n=1.33
<12>N2O5 = NO2 + NO3
k0=1.30e-03*(T/300)(-3.50)*exp(-11000/T), kinf=9.70e14*(T/300)(0.10)*exp(-11080/T), F=0.35, n=1.33
<13>N2O5 + H2O = 2*HNO3
1.00e-22
<14>N2O5 + H2O + H2O = 2*HNO3
0.0e00
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<15>NO2 + NO3 = NO + NO2
4.50e-14*exp(-1260/T)
<16> NO3 = NO 1.0/<NO3NO_06>
<17> NO3 = NO2 + O3P 1.0/<NO3NO2_6>
<18> O3 = O1D 1.0/<O3O1D_06>
<19> O3 = O3P 1.0/<O3O3P_06>
<20>O1D + H2O = 2*OH
1.63e-10*exp(60/T)
<21> O1D + M = O3P 2.38e-11*exp(96/T)
<22> OH + NO = HONO
k0=7.00e-31*(T/300)(-2.60), kinf=3.60e-11*(T/300)(-0.10), F=0.60, n=1.0
<23> HONO = OH + NO 1.0/<HONO_06>
<24>OH + HONO = NO2
2.50e-12*exp(260/T)
<25>OH + NO2 = HNO3
k0=3.2e-30*(T/300)(-4.50), kinf=3.0e-11, F=0.41, n=1.24
<26>OH + NO3 = HO2 + NO2
2.00e-11
<27>OH + HNO3 = NO3
k0=2.40e-14*exp(460/T), k2=2.70e-17*exp(2199/T), k3=6.50e-34*exp(1335/T)
<28>HNO3 = OH + NO2
1.0/<HNO3>
<29>OH + CO = HO2 + CO2
k1=1.44e-13*exp(-0/T), k2=3.43e-33*exp(-0/T)
<30> OH + O3 = HO2 1.70e-12*exp(-940/T)
<31>HO2 + NO = OH + NO2
3.60e-12*exp(270/T)
<32>HO2 + NO2 = HNO4
k0=2.00e-31*(T/300)(-3.40), kinf=2.90e-12*(T/300)(-1.10), F=0.60, n=1.0
<33>HNO4 = HO2 + NO2
k0=3.72e-05*(T/300)(-2.40)*exp(-10650/T), kinf=5.42e15*(T/300)(-2.30)*exp(-11170/T), F=0.60, n=1.0
<34>
HNO4 = 0.61*HO2 + 0.61*NO2 + 0.39*OH + 0.39*NO3
1.0/<HNO4_06>
<35>HNO4 + OH = NO2
1.30e-12*exp(380/T)
<36> HO2 + O3 = OH2.03e-16*(T/300)(4.57)*exp(693/T)
<37>HO2 + HO2 = k1=2.20e-13*exp(600/T),
(980/T)
Saprc07tc ae6 v5.1 mech.def - AMAD
https://intrawiki.epa.gov/amad/index.php/Saprc07tc_ae6_v5.1_mech.def[12/1/2015 11:26:04 AM]
HO2H k2=1.90e-33*exp
<38>HO2 + HO2 + H2O = HO2H
k1=3.08e-34*exp(2800/T), k2=2.66e-54*exp(3180/T)
<39>NO3 + HO2 = 0.8*OH + 0.8*NO2 + 0.2*HNO3
4.00e-12
<40>NO3 + NO3 = 2*NO2
8.50e-13*exp(-2450/T)
<41> HO2H = 2*OH 1.0/<H2O2>
<42>HO2H + OH = HO2
1.80e-12
<43> OH + HO2 = 4.80e-11*exp(250/T)
<44>OH + SO2 = HO2 + SULF + SULRXN
k0=3.30e-31*(T/300)(-4.30), kinf=1.60e-12, F=0.60, n=1.0
<45> OH + H2 = HO2 7.70e-12*exp(-2100/T)
<BR01>MEO2 + NO = NO2 + HCHO + HO2
2.30e-12*exp(360/T)
<BR02>MEO2 + HO2 = COOH
3.46e-13*(T/300)(0.36)*exp(780/T)
<BR03>MEO2 + HO2 = HCHO
3.34e-14*(T/300)(-3.53)*exp(780/T)
<BR04>MEO2 + NO3 = HCHO + HO2 + NO2
1.30e-12
<BR05>MEO2 + MEO2 = MEOH + HCHO
6.39e-14*(T/300)(-1.80)*exp(365/T)
<BR06>MEO2 + MEO2 = 2*HCHO + 2*HO2
7.40e-13*exp(-520/T)
<BR07>RO2C + NO = NO2
2.60e-12*exp(380/T)
<BR08> RO2C + HO2 = 3.80e-13*exp(900/T)
<BR09>RO2C + NO3 = NO2
2.30e-12
<BR10>
RO2C + MEO2 = 0.5*HO2 + 0.75*HCHO + 0.25*MEOH
2.00e-13
<BR11> RO2C + RO2C = 3.50e-14
<BR12>RO2XC + NO = XN
1.0*K<BR07>
<BR13> RO2XC + HO2 = 1.0*K<BR08>
<BR14>RO2XC + NO3 = NO2
1.0*K<BR09>
<BR15>
RO2XC + MEO2 = 0.5*HO2 + 0.75*HCHO + 0.25*MEOH
1.0*K<BR10>
<BR16> RO2XC + RO2C = 1.0*K<BR11>
Saprc07tc ae6 v5.1 mech.def - AMAD
https://intrawiki.epa.gov/amad/index.php/Saprc07tc_ae6_v5.1_mech.def[12/1/2015 11:26:04 AM]
<BR17>RO2XC + RO2XC =
1.0*K<BR11>
<BR18>MECO3 + NO2 = PAN
k0=2.70e-28*(T/300)(-7.10), kinf=1.21e-11*(T/300)(-0.90), F=0.30, n=1.41
<BR19>PAN = MECO3 + NO2
k0=4.90e-03*exp(-12100/T), kinf=4.00e16*exp(-13600/T), F=0.30, n=1.41
<BR20>
PAN = 0.6*MECO3 + 0.6*NO2 + 0.4*MEO2 + 0.4*CO2 + 0.4*NO3
1.0/<PAN>
<BR21>MECO3 + NO = MEO2 + CO2 + NO2
7.50e-12*exp(290/T)
<BR22>
MECO3 + HO2 = 0.105*CCOOOH + 0.045*CCOOH + 0.15*O3 + 0.44*OH + 0.44*MEO2 + 0.44*CO2
5.20e-13*exp(980/T)
<BR23>MECO3 + NO3 = MEO2 + CO2 + NO2
1.0*K<BR09>
<BR24>
MECO3 + MEO2 = 0.1*CCOOH + 0.1*HCHO + 0.9*HCHO + 0.9*HO2 + 0.9*MEO2 + 0.9*CO2
2.00e-12*exp(500/T)
<BR25>MECO3 + RO2C = MEO2 + CO2
4.40e-13*exp(1070/T)
<BR26>MECO3 + RO2XC = MEO2 + CO2
1.0*K<BR25>
<BR27>MECO3 + MECO3 = 2*MEO2 + 2*CO2
2.90e-12*exp(500/T)
<BR28>RCO3 + NO2 = PAN2
1.21e-11*(T/300)(-1.07)*exp(-0/T)
<BR29>PAN2 = RCO3 + NO2
8.30e16*exp(-13940/T)
<BR30>
PAN2 = 0.6*RCO3 + 0.6*NO2 + 0.4*RO2C + 0.4*xHO2 + 0.4*yROOH + 0.4*xCCHO + 0.4*CO2 +
1.0/<PAN>
Saprc07tc ae6 v5.1 mech.def - AMAD
https://intrawiki.epa.gov/amad/index.php/Saprc07tc_ae6_v5.1_mech.def[12/1/2015 11:26:04 AM]
0.4*NO3
<BR31>
RCO3 + NO = NO2 + RO2C + xHO2 + yROOH + xCCHO + CO2
6.70e-12*exp(340/T)
<BR32>
RCO3 + HO2 = 0.3075*RCOOOH + .1025*RCOOH + 0.15*O3 + 0.44*OH + 0.44*xHO2 + 0.44*RO2C + 0.44*CO2 + 0.44*xCCHO + 0.44*yROOH
1.0*K<BR22>
<BR33>
RCO3 + NO3 = NO2 + RO2C + xHO2 + yROOH + xCCHO + CO2
1.0*K<BR09>
<BR34>
RCO3 + MEO2 = HCHO + HO2 + RO2C + xHO2 + xCCHO + yROOH + CO2
1.0*K<BR24>
<BR35>
RCO3 + RO2C = RO2C + xHO2 + xCCHO + yROOH + CO2
1.0*K<BR25>
<BR36>
RCO3 + RO2XC = RO2C + xHO2 + xCCHO + yROOH + CO2
1.0*K<BR25>
<BR37>
RCO3 + MECO3 = 2*CO2 + MEO2 + RO2C + xHO2 + yROOH + xCCHO
1.0*K<BR27>
<BR38>
RCO3 + RCO3 = 2*RO2C + 2*xHO2 + 2*xCCHO + 2*yROOH + 2*CO2
1.0*K<BR27>
<BR39>BZCO3 + NO2 = PBZN
1.37e-11
<BR40>PBZN = BZCO3 + NO2
7.90e16*exp(-14000/T)
<BR41>
PBZN = 0.6*BZCO3 + 0.6*NO2 + 0.4*CO2 + 0.4*BZO + 0.4*RO2C + 0.4*NO3
1.0/<PAN>
BZCO3 + NO =
Saprc07tc ae6 v5.1 mech.def - AMAD
https://intrawiki.epa.gov/amad/index.php/Saprc07tc_ae6_v5.1_mech.def[12/1/2015 11:26:04 AM]
<BR42> NO2 + CO2 + BZO + RO2C
1.0*K<BR31>
<BR43>
BZCO3 + HO2 = .3075*RCOOOH + 0.1025*RCOOH + 0.15*O3 + 0.44*OH + 0.44*BZO + 0.44*RO2C + 0.44*CO2
1.0*K<BR22>
<BR44>BZCO3 + NO3 = NO2 + CO2 + BZO + RO2C
1.0*K<BR09>
<BR45>
BZCO3 + MEO2 = HCHO + HO2 + RO2C + BZO + CO2
1.0*K<BR24>
<BR46>BZCO3 + RO2C = RO2C + BZO + CO2
1.0*K<BR25>
<BR47>BZCO3 + RO2XC = RO2C + BZO + CO2
1.0*K<BR25>
<BR48>BZCO3 + MECO3 = 2*CO2 + MEO2 + BZO + RO2C
1.0*K<BR27>
<BR49>
BZCO3 + RCO3 = 2*CO2 + RO2C + xHO2 + yROOH + xCCHO + BZO + RO2C
1.0*K<BR27>
<BR50>BZCO3 + BZCO3 = 2*BZO + 2*RO2C + 2*CO2
1.0*K<BR27>
<BR51>MACO3 + NO2 = MAPAN
1.0*K<BR28>
<BR52>MAPAN = MACO3 + NO2
1.60e16*exp(-13486/T)
<BR53>
MAPAN = 0.6*MACO3 + 0.6*NO2 + 0.4*CO2 + 0.4*HCHO + 0.4*MECO3 + 0.4*NO3
1.0/<PAN>
<BR54>MACO3 + NO = NO2 + CO2 + HCHO + MECO3
1.0*K<BR31>
<BR55>
MACO3 + HO2 = 0.3075*RCOOOH + 0.1025*RCOOH + 0.15*O3 + 0.44*OH +
1.0*K<BR22>
Saprc07tc ae6 v5.1 mech.def - AMAD
https://intrawiki.epa.gov/amad/index.php/Saprc07tc_ae6_v5.1_mech.def[12/1/2015 11:26:04 AM]
0.44*HCHO + 0.44*MECO3 + 0.44*CO2
<BR56>MACO3 + NO3 = NO2 + CO2 + HCHO + MECO3
1.0*K<BR09>
<BR57>MACO3 + MEO2 = 2*HCHO + HO2 + CO2 + MECO3
1.0*K<BR24>
<BR58>MACO3 + RO2C = CO2 + HCHO + MECO3
1.0*K<BR25>
<BR59>MACO3 + RO2XC = CO2 + HCHO + MECO3
1.0*K<BR25>
<BR60>
MACO3 + MECO3 = 2*CO2 + MEO2 + HCHO + MECO3
1.0*K<BR27>
<BR61>
MACO3 + RCO3 = HCHO + MECO3 + RO2C + xHO2 + yROOH + xCCHO + 2*CO2
1.0*K<BR27>
<BR62>
MACO3 + BZCO3 = HCHO + MECO3 + BZO + RO2C + 2*CO2
1.0*K<BR27>
<BR63>
MACO3 + MACO3 = 2*HCHO + 2*MECO3 + 2*CO2
1.0*K<BR27>
<BR64>TBUO + NO2 = RNO3-2*XC
2.40e-11
<BR65>TBUO = ACETONE + MEO2
7.50e14*exp(-8152/T)
<BR66>BZO + NO2 = NPHE
2.30e-11*exp(150/T)
<BR67>BZO + HO2 = CRES-1*XC
1.0*K<BR08>
<BR68>BZO = CRES + RO2C + xHO2-1*XC
1.00e-03
<R019>xHO2 + NO = NO + HO2
1.0*K<BR07>
<R020>xHO2 + HO2 = HO2
1.0*K<BR08>
<R021>xHO2 + NO3 = NO3 + HO2
1.0*K<BR09>
<R022>xHO2 + MEO2 = MEO2 + 0.5*HO2
1.0*K<BR10>
Saprc07tc ae6 v5.1 mech.def - AMAD
https://intrawiki.epa.gov/amad/index.php/Saprc07tc_ae6_v5.1_mech.def[12/1/2015 11:26:04 AM]
<R023>xHO2 + RO2C = RO2C + 0.5*HO2
1.0*K<BR11>
<R024>xHO2 + RO2XC = RO2XC + 0.5*HO2
1.0*K<BR11>
<R025>xHO2 + MECO3 = MECO3 + HO2
1.0*K<BR25>
<R026>xHO2 + RCO3 = RCO3 + HO2
1.0*K<BR25>
<R027>xHO2 + BZCO3 = BZCO3 + HO2
1.0*K<BR25>
<R028>xHO2 + MACO3 = MACO3 + HO2
1.0*K<BR25>
<R029>xOH + NO = NO + OH
1.0*K<BR07>
<R030> xOH + HO2 = HO2 1.0*K<BR08>
<R031>xOH + NO3 = NO3 + OH
1.0*K<BR09>
<R032>xOH + MEO2 = MEO2 + 0.5*OH
1.0*K<BR10>
<R033>xOH + RO2C = RO2C + 0.5*OH
1.0*K<BR11>
<R034>xOH + RO2XC = RO2XC + 0.5*OH
1.0*K<BR11>
<R035>xOH + MECO3 = MECO3 + OH
1.0*K<BR25>
<R036>xOH + RCO3 = RCO3 + OH
1.0*K<BR25>
<R037>xOH + BZCO3 = BZCO3 + OH
1.0*K<BR25>
<R038>xOH + MACO3 = MACO3 + OH
1.0*K<BR25>
<R039>xNO2 + NO = NO + NO2
1.0*K<BR07>
<R040>xNO2 + HO2 = HO2 + XN
1.0*K<BR08>
<R041>xNO2 + NO3 = NO3 + NO2
1.0*K<BR09>
<R042>xNO2 + MEO2 = MEO2 + 0.5*NO2 + 0.5*XN
1.0*K<BR10>
<R043>xNO2 + RO2C = RO2C + 0.5*NO2 + 0.5*XN
1.0*K<BR11>
<R044>xNO2 + RO2XC = RO2XC + 0.5*NO2 + 0.5*XN
1.0*K<BR11>
<R045>xNO2 + MECO3 = MECO3 + NO2
1.0*K<BR25>
<R046>xNO2 + RCO3 = RCO3 + NO2
1.0*K<BR25>
Saprc07tc ae6 v5.1 mech.def - AMAD
https://intrawiki.epa.gov/amad/index.php/Saprc07tc_ae6_v5.1_mech.def[12/1/2015 11:26:04 AM]
<R047>xNO2 + BZCO3 = BZCO3 + NO2
1.0*K<BR25>
<R048>xNO2 + MACO3 = MACO3 + NO2
1.0*K<BR25>
<R049>xMEO2 + NO = NO + MEO2
1.0*K<BR07>
<R050>xMEO2 + HO2 = HO2 + XC
1.0*K<BR08>
<R051>xMEO2 + NO3 = NO3 + MEO2
1.0*K<BR09>
<R052>
xMEO2 + MEO2 = MEO2 + 0.5*MEO2 + 0.5*XC
1.0*K<BR10>
<R053>
xMEO2 + RO2C = RO2C + 0.5*MEO2 + 0.5*XC
1.0*K<BR11>
<R054>
xMEO2 + RO2XC = RO2XC + 0.5*MEO2 + 0.5*XC
1.0*K<BR11>
<R055>xMEO2 + MECO3 = MECO3 + MEO2
1.0*K<BR25>
<R056>xMEO2 + RCO3 = RCO3 + MEO2
1.0*K<BR25>
<R057>xMEO2 + BZCO3 = BZCO3 + MEO2
1.0*K<BR25>
<R058>xMEO2 + MACO3 = MACO3 + MEO2
1.0*K<BR25>
<R059>xMECO3 + NO = NO + MECO3
1.0*K<BR07>
<R060>xMECO3 + HO2 = HO2 + 2*XC
1.0*K<BR08>
<R061>xMECO3 + NO3 = NO3 + MECO3
1.0*K<BR09>
<R062>xMECO3 + MEO2 = MEO2 + 0.5*MECO3 + XC
1.0*K<BR10>
<R063>xMECO3 + RO2C = RO2C + 0.5*MECO3 + XC
1.0*K<BR11>
<R064>
xMECO3 + RO2XC = RO2XC + 0.5*MECO3 + XC
1.0*K<BR11>
<R065>xMECO3 + MECO3 = MECO3 + MECO3
1.0*K<BR25>
xMECO3 + RCO3
Saprc07tc ae6 v5.1 mech.def - AMAD
https://intrawiki.epa.gov/amad/index.php/Saprc07tc_ae6_v5.1_mech.def[12/1/2015 11:26:04 AM]
<R066> = RCO3 + MECO3
1.0*K<BR25>
<R067>xMECO3 + BZCO3 = BZCO3 + MECO3
1.0*K<BR25>
<R068>xMECO3 + MACO3 = MACO3 + MECO3
1.0*K<BR25>
<R069>xRCO3 + NO = NO + RCO3
1.0*K<BR07>
<R070>xRCO3 + HO2 = HO2 + 3*XC
1.0*K<BR08>
<R071>xRCO3 + NO3 = NO3 + RCO3
1.0*K<BR09>
<R072>
xRCO3 + MEO2 = MEO2 + 0.5*RCO3 + 1.5*XC
1.0*K<BR10>
<R073>
xRCO3 + RO2C = RO2C + 0.5*RCO3 + 1.5*XC
1.0*K<BR11>
<R074>
xRCO3 + RO2XC = RO2XC + 0.5*RCO3 + 1.5*XC
1.0*K<BR11>
<R075>xRCO3 + MECO3 = MECO3 + RCO3
1.0*K<BR25>
<R076>xRCO3 + RCO3 = RCO3 + RCO3
1.0*K<BR25>
<R077>xRCO3 + BZCO3 = BZCO3 + RCO3
1.0*K<BR25>
<R078>xRCO3 + MACO3 = MACO3 + RCO3
1.0*K<BR25>
<R079>xMACO3 + NO = NO + MACO3
1.0*K<BR07>
<R080>xMACO3 + HO2 = HO2 + 4*XC
1.0*K<BR08>
<R081>xMACO3 + NO3 = NO3 + MACO3
1.0*K<BR09>
<R082>
xMACO3 + MEO2 = MEO2 + 0.5*MACO3 + 2*XC
1.0*K<BR10>
<R083>
xMACO3 + RO2C = RO2C + 0.5*MACO3 + 2*XC
1.0*K<BR11>
<R084>
xMACO3 + RO2XC = RO2XC
1.0*K<BR11>
Saprc07tc ae6 v5.1 mech.def - AMAD
https://intrawiki.epa.gov/amad/index.php/Saprc07tc_ae6_v5.1_mech.def[12/1/2015 11:26:04 AM]
+ 0.5*MACO3 + 2*XC
<R085>xMACO3 + MECO3 = MECO3 + MACO3
1.0*K<BR25>
<R086>xMACO3 + RCO3 = RCO3 + MACO3
1.0*K<BR25>
<R087>xMACO3 + BZCO3 = BZCO3 + MACO3
1.0*K<BR25>
<R088>xMACO3 + MACO3 = MACO3 + MACO3
1.0*K<BR25>
<R089>xTBUO + NO = NO + TBUO
1.0*K<BR07>
<R090>xTBUO + HO2 = HO2 + 4*XC
1.0*K<BR08>
<R091>xTBUO + NO3 = NO3 + TBUO
1.0*K<BR09>
<R092>xTBUO + MEO2 = MEO2 + 0.5*TBUO + 2*XC
1.0*K<BR10>
<R093>xTBUO + RO2C = RO2C + 0.5*TBUO + 2*XC
1.0*K<BR11>
<R094>xTBUO + RO2XC = RO2XC + 0.5*TBUO + 2*XC
1.0*K<BR11>
<R095>xTBUO + MECO3 = MECO3 + TBUO
1.0*K<BR25>
<R096>xTBUO + RCO3 = RCO3 + TBUO
1.0*K<BR25>
<R097>xTBUO + BZCO3 = BZCO3 + TBUO
1.0*K<BR25>
<R098>xTBUO + MACO3 = MACO3 + TBUO
1.0*K<BR25>
<R099>xCO + NO = NO + CO
1.0*K<BR07>
<R100>xCO + HO2 = HO2 + XC
1.0*K<BR08>
<R101>xCO + NO3 = NO3 + CO
1.0*K<BR09>
<R102>xCO + MEO2 = MEO2 + 0.5*CO + 0.5*XC
1.0*K<BR10>
<R103>xCO + RO2C = RO2C + 0.5*CO + 0.5*XC
1.0*K<BR11>
xCO + RO2XC =
Saprc07tc ae6 v5.1 mech.def - AMAD
https://intrawiki.epa.gov/amad/index.php/Saprc07tc_ae6_v5.1_mech.def[12/1/2015 11:26:04 AM]
<R104> RO2XC + 0.5*CO + 0.5*XC
1.0*K<BR11>
<R105>xCO + MECO3 = MECO3 + CO
1.0*K<BR25>
<R106>xCO + RCO3 = RCO3 + CO
1.0*K<BR25>
<R107>xCO + BZCO3 = BZCO3 + CO
1.0*K<BR25>
<R108>xCO + MACO3 = MACO3 + CO
1.0*K<BR25>
<BP01>HCHO = 2*HO2 + CO
1.0/<HCHOR_06>
<BP02> HCHO = CO 1.0/<HCHOM_06>
<BP03>HCHO + OH = HO2 + CO
5.40e-12*exp(135/T)
<BP07>HCHO + NO3 = HNO3 + HO2 + CO
2.00e-12*exp(-2431/T)
<BP08>CCHO + OH = MECO3
4.40e-12*exp(365/T)
<BP09>CCHO = CO + HO2 + MEO2
1.0/<CCHO_R>
<BP10>CCHO + NO3 = HNO3 + MECO3
1.40e-12*exp(-1860/T)
<BP11>
RCHO + OH = 0.965*RCO3 + 0.035*RO2C + 0.035*xHO2 + 0.035*xCO + 0.035*xCCHO + 0.035*yROOH
5.10e-12*exp(405/T)
<BP12>
RCHO = RO2C + xHO2 + yROOH + xCCHO + CO + HO2
1.0/<C2CHO>
<BP13>RCHO + NO3 = HNO3 + RCO3
1.40e-12*exp(-1601/T)
<BP14>
ACETONE + OH = RO2C + xMECO3 + xHCHO + yROOH
4.56e-14*(T/300)(3.65)*exp(429/T)
<BP15>
ACETONE = 0.62*MECO3 + 1.38*MEO2 + 0.38*CO
5.00e-1/<ACET_06>
<BP16>
MEK + OH = 0.967*RO2C + 0.039*RO2XC + 0.039*zRNO3 + 0.376*xHO2 + 0.51*xMECO3 + 0.074*xRCO3 +
1.30e-12*(T/300)(2.00)*exp(-25/T)
Saprc07tc ae6 v5.1 mech.def - AMAD
https://intrawiki.epa.gov/amad/index.php/Saprc07tc_ae6_v5.1_mech.def[12/1/2015 11:26:04 AM]
0.088*xHCHO + 0.504*xCCHO + 0.376*xRCHO + yROOH + 0.3*XC
<BP17>MEK = MECO3 + RO2C + xHO2 + xCCHO + yROOH
1.75e-1/<MEK_06>
<BP18>MEOH + OH = HCHO + HO2
2.85e-12*exp(-345/T)
<BP19>HCOOH + OH = HO2 + CO2
4.50e-13
<BP20>
CCOOH + OH = 0.509*MEO2 + 0.491*RO2C + 0.509*CO2 + 0.491*xHO2 + 0.491*xMGLY + 0.491*yROOH-0.491*XC
4.20e-14*exp(855/T)
<BP21>
RCOOH + OH = RO2C + xHO2 + 0.143*CO2 + 0.142*xCCHO + 0.4*xRCHO + 0.457*xBACL + yROOH-0.455*XC
1.20e-12
<BP22>
COOH + OH = 0.3*HCHO + 0.3*OH + 0.7*MEO2
3.80e-12*exp(200/T)
<BP23>COOH = HCHO + HO2 + OH
1.0/<COOH>
<BP24>
ROOH + OH = 0.744*OH + 0.251*RO2C + 0.004*RO2XC + 0.004*zRNO3 + 0.744*RCHO + 0.239*xHO2 + 0.012*xOH + 0.012*xHCHO + 0.012*xCCHO + 0.205*xRCHO + 0.034*xPROD2 + 0.256*yROOH-0.115*XC
2.50e-11
<BP25>ROOH = RCHO + HO2 + OH
1.0/<COOH>
R6OOH + OH = 0.84*OH + 0.222*RO2C + 0.029*RO2XC + 0.029*zRNO3 + 0.84*PRD2 +
Saprc07tc ae6 v5.1 mech.def - AMAD
https://intrawiki.epa.gov/amad/index.php/Saprc07tc_ae6_v5.1_mech.def[12/1/2015 11:26:04 AM]
<BP26> 0.09*xHO2 + 0.041*xOH + 0.02*xCCHO + 0.075*xRCHO + 0.084*xPROD2 + 0.16*yROOH + 0.02*XC
5.60e-11
<BP27>
R6OOH = OH + 0.142*HO2 + 0.782*RO2C + 0.077*RO2XC + 0.077*zRNO3 + 0.085*RCHO + 0.142*PRD2 + 0.782*xHO2 + 0.026*xCCHO + 0.058*xRCHO + 0.698*xPROD2 + 0.858*yR6OOH + 0.017*XC
1.0/<COOH>
<BP28>
RAOOH + OH = 0.139*OH + 0.148*HO2 + 0.589*RO2C + 0.124*RO2XC + 0.124*zRNO3 + 0.074*PRD2 + 0.147*MGLY + 0.139*IPRD + 0.565*xHO2 + 0.024*xOH + 0.448*xRCHO + 0.026*xGLY + 0.03*xMEK + 0.252*xMGLY + 0.073*xAFG1 + 0.073*xAFG2 + 0.713*yR6OOH + 2.674*XC
1.41e-10
<BP29>
RAOOH = OH + HO2 + 0.5*GLY + 0.5*MGLY + 0.5*AFG1 + 0.5*AFG2 + 0.5*XC
1.0/<COOH>
<BP30>GLY = 2*CO + 2*HO2
1.0/<GLY_07R>
<BP31>GLY = HCHO + CO
1.0/<GLY_07M>
<BP32>
GLY + OH = 0.70*HO2 + 1.40*CO + 0.3*HCOCO3
3.10e-12*exp(342.2/T)
GLY + NO3 = HNO3 +
Saprc07tc ae6 v5.1 mech.def - AMAD
https://intrawiki.epa.gov/amad/index.php/Saprc07tc_ae6_v5.1_mech.def[12/1/2015 11:26:04 AM]
<BP33> 0.70*HO2 + 1.40*CO + 0.3*HCOCO3
2.80e-12*exp(-2390/T)
<BP34>MGLY = HO2 + CO + MECO3
1.0/<MGLY_06>
<BP35>MGLY + OH = CO + MECO3
1.50e-11
<BP36>MGLY + NO3 = HNO3 + CO + MECO3
1.40e-12*exp(-1895/T)
<BP37> BACL = 2*MECO3 1.0/<BACL_07>
<BP38>
CRES + OH = 0.2*BZO + 0.8*RO2C + 0.8*xHO2 + 0.8*yR6OOH + 0.25*xMGLY + 5.05*XC
1.70e-12*exp(950/T)
<BP39>CRES + NO3 = HNO3 + BZO + XC
1.40e-11
<BP40>NPHE + OH = BZO + XN
3.50e-12
<BP41>NPHE = HONO + 6*XC
1.50e-3/<NO2_06>
<BP42>NPHE = 6*XC + XN
1.50e-2/<NO2_06>
<BP43>BALD + OH = BZCO3
1.20e-11
<BP44> BALD = 7*XC 6.00e-2/<BALD_06>
<BP45>BALD + NO3 = HNO3 + BZCO3
1.34e-12*exp(-1860/T)
<BP46>
AFG1 + OH = 0.217*MACO3 + 0.723*RO2C + 0.06*RO2XC + 0.06*zRNO3 + 0.521*xHO2 + 0.201*xMECO3 + 0.334*xCO + 0.407*xRCHO + 0.129*xMEK + 0.107*xGLY + 0.267*xMGLY + 0.783*yR6OOH + 0.284*XC
7.40e-11
<BP47>
AFG1 + O3 = 0.826*OH + 0.522*HO2 + 0.652*RO2C + 0.522*CO + 0.174*CO2 + 0.432*GLY +
9.66e-18
Saprc07tc ae6 v5.1 mech.def - AMAD
https://intrawiki.epa.gov/amad/index.php/Saprc07tc_ae6_v5.1_mech.def[12/1/2015 11:26:04 AM]
0.568*MGLY + 0.652*xRCO3 + 0.652*xHCHO + 0.652*yR6OOH-0.872*XC
<BP48>
AFG1 = 1.023*HO2 + 0.173*MEO2 + 0.305*MECO3 + 0.5*MACO3 + 0.695*CO + 0.195*GLY + 0.305*MGLY + 0.217*XC
1.0/<AFG1>
<BP49>
AFG2 + OH = 0.217*MACO3 + 0.723*RO2C + 0.06*RO2XC + 0.06*zRNO3 + 0.521*xHO2 + 0.201*xMECO3 + 0.334*xCO + 0.407*xRCHO + 0.129*xMEK + 0.107*xGLY + 0.267*xMGLY + 0.783*yR6OOH + 0.284*XC
7.40e-11
<BP50>
AFG2 + O3 = 0.826*OH + 0.522*HO2 + 0.652*RO2C + 0.522*CO + 0.174*CO2 + 0.432*GLY + 0.568*MGLY + 0.652*xRCO3 + 0.652*xHCHO + 0.652*yR6OOH-0.872*XC
9.66e-18
<BP51>AFG2 = PRD2-1*XC
1.0/<AFG1>
<BP52>
AFG3 + OH = 0.206*MACO3 + 0.733*RO2C + 0.117*RO2XC + 0.117*zRNO3 + 0.561*xHO2 + 0.117*xMECO3 + 0.114*xCO + 0.274*xGLY + 0.153*xMGLY + 0.019*xBACL + 0.195*xAFG1 + 0.195*xAFG2 + 0.231*xIPRD +
9.35e-11
Saprc07tc ae6 v5.1 mech.def - AMAD
https://intrawiki.epa.gov/amad/index.php/Saprc07tc_ae6_v5.1_mech.def[12/1/2015 11:26:04 AM]
0.794*yR6OOH + 0.938*XC
<BP53>
AFG3 + O3 = 0.471*OH + 0.554*HO2 + 0.013*MECO3 + 0.258*RO2C + 0.007*RO2XC + 0.007*zRNO3 + 0.58*CO + 0.19*CO2 + 0.366*GLY + 0.184*MGLY + 0.35*AFG1 + 0.35*AFG2 + 0.139*AFG3 + 0.003*MACR + 0.004*MVK + 0.003*IPRD + 0.095*xHO2 + 0.163*xRCO3 + 0.163*xHCHO + 0.095*xMGLY + 0.264*yR6OOH-0.575*XC
1.43e-17
<BP54>
MACR + OH = 0.5*MACO3 + 0.5*RO2C + 0.5*xHO2 + 0.416*xCO + 0.084*xHCHO + 0.416*xMEK + 0.084*xMGLY + 0.5*yROOH-0.416*XC
8.00e-12*exp(380/T)
<BP55>
MACR + O3 = 0.208*OH + 0.108*HO2 + 0.1*RO2C + 0.45*CO + 0.117*CO2 + 0.1*HCHO + 0.9*MGLY + 0.333*HCOOH + 0.1*xRCO3 + 0.1*xHCHO + 0.1*yROOH-0.1*XC
1.40e-15*exp(-2100/T)
<BP56>
MACR + NO3 = 0.5*MACO3 + 0.5*RO2C + 0.5*HNO3 + 0.5*xHO2 + 0.5*xCO + 0.5*yROOH + 1.5*XC + 0.5*XN
1.50e-12*exp(-1815/T)
Saprc07tc ae6 v5.1 mech.def - AMAD
https://intrawiki.epa.gov/amad/index.php/Saprc07tc_ae6_v5.1_mech.def[12/1/2015 11:26:04 AM]
<BP57>MACR + O3P = RCHO + XC
6.34e-12
<BP58>
MACR = 0.33*OH + 0.67*HO2 + 0.34*MECO3 + 0.33*MACO3 + 0.33*RO2C + 0.67*CO + 0.34*HCHO + 0.33*xMECO3 + 0.33*xHCHO + 0.33*yROOH
1.0/<MACR_06>
<BP59>
MVK + OH = 0.975*RO2C + 0.025*RO2XC + 0.025*zRNO3 + 0.3*xHO2 + 0.675*xMECO3 + 0.3*xHCHO + 0.675*xHOCCHO + 0.3*xMGLY + yROOH-0.05*XC
2.60e-12*exp(610/T)
<BP60>
MVK + O3 = 0.164*OH + 0.064*HO2 + 0.05*RO2C + 0.05*xHO2 + 0.475*CO + 0.124*CO2 + 0.05*HCHO + 0.95*MGLY + 0.351*HCOOH + 0.05*xRCO3 + 0.05*xHCHO + 0.05*yROOH-0.05*XC
8.50e-16*exp(-1520/T)
<BP62>
MVK + O3P = 0.45*RCHO + 0.55*MEK + 0.45*XC
4.32e-12
<BP63>
MVK = 0.4*MEO2 + 0.6*CO + 0.6*PRD2 + 0.4*MACO3-2.2*XC
1.0/<MVK_06>
<BP64>
IPRD + OH = 0.289*MACO3 + 0.67*RO2C + 0.67*xHO2 + 0.041*RO2XC + 0.041*zRNO3 + 0.336*xCO + 0.055*xHCHO + 0.129*xHOCCHO + 0.013*xRCHO +
6.19e-11
Saprc07tc ae6 v5.1 mech.def - AMAD
https://intrawiki.epa.gov/amad/index.php/Saprc07tc_ae6_v5.1_mech.def[12/1/2015 11:26:04 AM]
0.15*xMEK + 0.332*xPROD2 + 0.15*xGLY + 0.174*xMGLY-0.504*XC + 0.711*yR6OOH
<BP65>
IPRD + O3 = 0.285*OH + 0.4*HO2 + 0.048*RO2C + 0.048*xRCO3 + 0.498*CO + 0.14*CO2 + 0.124*HCHO + 0.21*MEK + 0.023*GLY + 0.742*MGLY + 0.1*HCOOH + 0.372*RCOOH + 0.047*xHOCCHO + 0.001*xHCHO + 0.048*yR6OOH-0.329*XC
4.18e-18
<BP66>
IPRD + NO3 = 0.15*MACO3 + 0.15*HNO3 + 0.799*RO2C + 0.799*xHO2 + 0.051*RO2XC + 0.051*zRNO3 + 0.572*xCO + 0.227*xHCHO + 0.218*xRCHO + 0.008*xMGLY + 0.572*xRNO3 + 0.85*yR6OOH + 0.278*XN-0.815*XC
1.00e-13
<BP67>
IPRD = 1.233*HO2 + 0.467*MECO3 + 0.3*RCO3 + 1.233*CO + 0.3*HCHO + 0.467*HOCCHO + 0.233*MEK-0.233*XC
1.0/<MACR_06>
<BP68>
PRD2 + OH = 0.472*HO2 + 0.379*xHO2 + 0.029*xMECO3 + 0.049*xRCO3 + 0.473*RO2C + 0.071*RO2XC + 0.071*zRNO3 + 0.002*HCHO + 0.211*xHCHO + 1.55e-11
Saprc07tc ae6 v5.1 mech.def - AMAD
https://intrawiki.epa.gov/amad/index.php/Saprc07tc_ae6_v5.1_mech.def[12/1/2015 11:26:04 AM]
0.001*CCHO + 0.083*xCCHO + 0.143*RCHO + 0.402*xRCHO + 0.115*xMEK + 0.329*PRD2 + 0.007*xPROD2 + 0.528*yR6OOH + 0.877*XC
<BP69>
PRD2 = 0.913*xHO2 + 0.4*MECO3 + 0.6*RCO3 + 1.59*RO2C + 0.087*RO2XC + 0.087*zRNO3 + 0.303*xHCHO + 0.163*xCCHO + 0.78*xRCHO + yR6OOH-0.091*XC
4.86e-3/<MEK_06>
<BP70>
RNO3 + OH = 0.189*HO2 + 0.305*xHO2 + 0.019*NO2 + 0.313*xNO2 + 0.976*RO2C + 0.175*RO2XC + 0.175*zRNO3 + 0.011*xHCHO + 0.429*xCCHO + 0.001*RCHO + 0.036*xRCHO + 0.004*xACETONE + 0.01*MEK + 0.17*xMEK + 0.008*PRD2 + 0.031*xPROD2 + 0.189*RNO3 + 0.305*xRNO3 + 0.157*yROOH + 0.636*yR6OOH + 0.174*XN + 0.04*XC
7.20e-12
<BP71>
RNO3 = 0.344*HO2 + 0.554*xHO2 + NO2 + 0.721*RO2C + 0.102*RO2XC + 0.102*zRNO3 + 0.074*HCHO + 0.061*xHCHO + 0.214*CCHO + 0.23*xCCHO + 0.074*RCHO +
1.0/<IC3ONO2>
Saprc07tc ae6 v5.1 mech.def - AMAD
https://intrawiki.epa.gov/amad/index.php/Saprc07tc_ae6_v5.1_mech.def[12/1/2015 11:26:04 AM]
0.063*xRCHO + 0.008*xACETONE + 0.124*MEK + 0.083*xMEK + 0.19*PRD2 + 0.261*xPROD2 + 0.066*yROOH + 0.591*yR6OOH + 0.396*XC
<BP72>HOCCHO + OH = MECO3
1.0*K<BP08>
<BP73>HOCCHO = CO + 2*HO2 + HCHO
1.0/<HOCCHO_IUPAC>
<BP74>HOCCHO + NO3 = HNO3 + MECO3
1.0*K<BP10>
<BP75>
ACROLEIN + OH = 0.25*xHO2 + 0.75*MACO3 + 0.25*RO2C + 0.167*xCO + 0.083*xHCHO + 0.167*xCCHO + 0.083*xGLY + 0.25*yROOH-0.75*XC
1.99e-11
<BP76>
ACROLEIN + O3 = 0.83*HO2 + 0.33*OH + 1.005*CO + 0.31*CO2 + 0.5*HCHO + 0.185*HCOOH + 0.5*GLY
1.40e-15*exp(-2528/T)
<BP77>
ACROLEIN + NO3 = 0.031*xHO2 + 0.967*MACO3 + 0.031*RO2C + 0.002*RO2XC + 0.002*zRNO3 + 0.967*HNO3 + 0.031*xCO + 0.031*xRNO3 + 0.033*yROOH + 0.002*XN-1.097*XC
1.18e-15
<BP78>ACROLEIN + O3P = RCHO
2.37e-12
<BP79>
ACROLEIN = 1.066*HO2 + 0.178*OH + 0.234*MEO2 + 0.33*MACO3 + 1.188*CO + 0.102*CO2 + 0.34*HCHO +
1.0/<ACRO_09>
Saprc07tc ae6 v5.1 mech.def - AMAD
https://intrawiki.epa.gov/amad/index.php/Saprc07tc_ae6_v5.1_mech.def[12/1/2015 11:26:04 AM]
0.05*CCOOH-0.284*XC
<BP80>
CCOOOH + OH = 0.98*MECO3 + 0.02*RO2C + 0.02*CO2 + 0.02*xOH + 0.02*xHCHO + 0.02*yROOH
5.28e-12
<BP81>CCOOOH = MEO2 + CO2 + OH
1.0/<PAA>
<BP82>
RCOOOH + OH = 0.806*RCO3 + 0.194*RO2C + 0.194*yROOH + 0.11*CO2 + 0.11*xOH + 0.11*xCCHO + 0.084*xHO2 + 0.084*xRCHO
6.42e-12
<BP83>
RCOOOH = xHO2 + xCCHO + yROOH + CO2 + OH
1.0/<PAA>
<BP84>HCOCO3 + NO = HO2 + CO + CO2 + NO2
1.0*K<BR31>
<BP85>HCOCO3 + NO2 = HO2 + CO + CO2 + NO3
1.0*K<BR28>
<BP86>
HCOCO3 + HO2 = 0.44*OH + 0.44*HO2 + 0.44*CO + 0.44*CO2 + 0.56*GLY + 0.15*O3
1.0*K<BR22>
<P001>xHCHO + NO = NO + HCHO
1.0*K<BR07>
<P002>xHCHO + HO2 = HO2 + XC
1.0*K<BR08>
<P003>xHCHO + NO3 = NO3 + HCHO
1.0*K<BR09>
<P004>
xHCHO + MEO2 = MEO2 + 0.5*HCHO + 0.5*XC
1.0*K<BR10>
<P005>
xHCHO + RO2C = RO2C + 0.5*HCHO + 0.5*XC
1.0*K<BR11>
<P006>
xHCHO + RO2XC = RO2XC + 0.5*HCHO +
1.0*K<BR11>
Saprc07tc ae6 v5.1 mech.def - AMAD
https://intrawiki.epa.gov/amad/index.php/Saprc07tc_ae6_v5.1_mech.def[12/1/2015 11:26:04 AM]
0.5*XC
<P007>xHCHO + MECO3 = MECO3 + HCHO
1.0*K<BR25>
<P008>xHCHO + RCO3 = RCO3 + HCHO
1.0*K<BR25>
<P009>xHCHO + BZCO3 = BZCO3 + HCHO
1.0*K<BR25>
<P010>xHCHO + MACO3 = MACO3 + HCHO
1.0*K<BR25>
<P011>xCCHO + NO = NO + CCHO
1.0*K<BR07>
<P012>xCCHO + HO2 = HO2 + 2*XC
1.0*K<BR08>
<P013>xCCHO + NO3 = NO3 + CCHO
1.0*K<BR09>
<P014>xCCHO + MEO2 = MEO2 + 0.5*CCHO + XC
1.0*K<BR10>
<P015>xCCHO + RO2C = RO2C + 0.5*CCHO + XC
1.0*K<BR11>
<P016>xCCHO + RO2XC = RO2XC + 0.5*CCHO + XC
1.0*K<BR11>
<P017>xCCHO + MECO3 = MECO3 + CCHO
1.0*K<BR25>
<P018>xCCHO + RCO3 = RCO3 + CCHO
1.0*K<BR25>
<P019>xCCHO + BZCO3 = BZCO3 + CCHO
1.0*K<BR25>
<P020>xCCHO + MACO3 = MACO3 + CCHO
1.0*K<BR25>
<P021>xRCHO + NO = NO + RCHO
1.0*K<BR07>
<P022>xRCHO + HO2 = HO2 + 3*XC
1.0*K<BR08>
<P023>xRCHO + NO3 = NO3 + RCHO
1.0*K<BR09>
<P024>
xRCHO + MEO2 = MEO2 + 0.5*RCHO + 1.5*XC
1.0*K<BR10>
<P025>
xRCHO + RO2C = RO2C + 0.5*RCHO + 1.5*XC
1.0*K<BR11>
Saprc07tc ae6 v5.1 mech.def - AMAD
https://intrawiki.epa.gov/amad/index.php/Saprc07tc_ae6_v5.1_mech.def[12/1/2015 11:26:04 AM]
<P026>
xRCHO + RO2XC = RO2XC + 0.5*RCHO + 1.5*XC
1.0*K<BR11>
<P027>xRCHO + MECO3 = MECO3 + RCHO
1.0*K<BR25>
<P028>xRCHO + RCO3 = RCO3 + RCHO
1.0*K<BR25>
<P029>xRCHO + BZCO3 = BZCO3 + RCHO
1.0*K<BR25>
<P030>xRCHO + MACO3 = MACO3 + RCHO
1.0*K<BR25>
<P031>xACETONE + NO = NO + ACETONE
1.0*K<BR07>
<P032>xACETONE + HO2 = HO2 + 3*XC
1.0*K<BR08>
<P033>xACETONE + NO3 = NO3 + ACETONE
1.0*K<BR09>
<P034>
xACETONE + MEO2 = MEO2 + 0.5*ACETONE + 1.5*XC
1.0*K<BR10>
<P035>
xACETONE + RO2C = RO2C + 0.5*ACETONE + 1.5*XC
1.0*K<BR11>
<P036>
xACETONE + RO2XC = RO2XC + 0.5*ACETONE + 1.5*XC
1.0*K<BR11>
<P037>xACETONE + MECO3 = MECO3 + ACETONE
1.0*K<BR25>
<P038>xACETONE + RCO3 = RCO3 + ACETONE
1.0*K<BR25>
<P039>xACETONE + BZCO3 = BZCO3 + ACETONE
1.0*K<BR25>
<P040>xACETONE + MACO3 = MACO3 + ACETONE
1.0*K<BR25>
<P041>xMEK + NO = NO + MEK
1.0*K<BR07>
<P042>xMEK + HO2 = HO2 + 4*XC
1.0*K<BR08>
<P043>xMEK + NO3 =
1.0*K<BR09>
Saprc07tc ae6 v5.1 mech.def - AMAD
https://intrawiki.epa.gov/amad/index.php/Saprc07tc_ae6_v5.1_mech.def[12/1/2015 11:26:04 AM]
NO3 + MEK
<P044>xMEK + MEO2 = MEO2 + 0.5*MEK + 2*XC
1.0*K<BR10>
<P045>xMEK + RO2C = RO2C + 0.5*MEK + 2*XC
1.0*K<BR11>
<P046>xMEK + RO2XC = RO2XC + 0.5*MEK + 2*XC
1.0*K<BR11>
<P047>xMEK + MECO3 = MECO3 + MEK
1.0*K<BR25>
<P048>xMEK + RCO3 = RCO3 + MEK
1.0*K<BR25>
<P049>xMEK + BZCO3 = BZCO3 + MEK
1.0*K<BR25>
<P050>xMEK + MACO3 = MACO3 + MEK
1.0*K<BR25>
<P051>xPROD2 + NO = NO + PRD2
1.0*K<BR07>
<P052>xPROD2 + HO2 = HO2 + 6*XC
1.0*K<BR08>
<P053>xPROD2 + NO3 = NO3 + PRD2
1.0*K<BR09>
<P054>xPROD2 + MEO2 = MEO2 + 0.5*PRD2 + 3*XC
1.0*K<BR10>
<P055>xPROD2 + RO2C = RO2C + 0.5*PRD2 + 3*XC
1.0*K<BR11>
<P056>xPROD2 + RO2XC = RO2XC + 0.5*PRD2 + 3*XC
1.0*K<BR11>
<P057>xPROD2 + MECO3 = MECO3 + PRD2
1.0*K<BR25>
<P058>xPROD2 + RCO3 = RCO3 + PRD2
1.0*K<BR25>
<P059>xPROD2 + BZCO3 = BZCO3 + PRD2
1.0*K<BR25>
<P060>xPROD2 + MACO3 = MACO3 + PRD2
1.0*K<BR25>
<P061>xGLY + NO = NO + GLY
1.0*K<BR07>
<P062>xGLY + HO2 = HO2 + 2*XC
1.0*K<BR08>
<P063>xGLY + NO3 = NO3 + GLY
1.0*K<BR09>
<P064>xGLY + MEO2 = MEO2 + 0.5*GLY 1.0*K<BR10>
Saprc07tc ae6 v5.1 mech.def - AMAD
https://intrawiki.epa.gov/amad/index.php/Saprc07tc_ae6_v5.1_mech.def[12/1/2015 11:26:04 AM]
+ XC
<P065>xGLY + RO2C = RO2C + 0.5*GLY + XC
1.0*K<BR11>
<P066>xGLY + RO2XC = RO2XC + 0.5*GLY + XC
1.0*K<BR11>
<P067>xGLY + MECO3 = MECO3 + GLY
1.0*K<BR25>
<P068>xGLY + RCO3 = RCO3 + GLY
1.0*K<BR25>
<P069>xGLY + BZCO3 = BZCO3 + GLY
1.0*K<BR25>
<P070>xGLY + MACO3 = MACO3 + GLY
1.0*K<BR25>
<P071>xMGLY + NO = NO + MGLY
1.0*K<BR07>
<P072>xMGLY + HO2 = HO2 + 3*XC
1.0*K<BR08>
<P073>xMGLY + NO3 = NO3 + MGLY
1.0*K<BR09>
<P074>
xMGLY + MEO2 = MEO2 + 0.5*MGLY + 1.5*XC
1.0*K<BR10>
<P075>
xMGLY + RO2C = RO2C + 0.5*MGLY + 1.5*XC
1.0*K<BR11>
<P076>
xMGLY + RO2XC = RO2XC + 0.5*MGLY + 1.5*XC
1.0*K<BR11>
<P077>xMGLY + MECO3 = MECO3 + MGLY
1.0*K<BR25>
<P078>xMGLY + RCO3 = RCO3 + MGLY
1.0*K<BR25>
<P079>xMGLY + BZCO3 = BZCO3 + MGLY
1.0*K<BR25>
<P080>xMGLY + MACO3 = MACO3 + MGLY
1.0*K<BR25>
<P081>xBACL + NO = NO + BACL
1.0*K<BR07>
<P082>xBACL + HO2 = HO2 + 4*XC
1.0*K<BR08>
<P083>xBACL + NO3 = NO3 + BACL
1.0*K<BR09>
<P084>xBACL + MEO2 = MEO2 + 0.5*BACL + 2*XC
1.0*K<BR10>
Saprc07tc ae6 v5.1 mech.def - AMAD
https://intrawiki.epa.gov/amad/index.php/Saprc07tc_ae6_v5.1_mech.def[12/1/2015 11:26:04 AM]
<P085>xBACL + RO2C = RO2C + 0.5*BACL + 2*XC
1.0*K<BR11>
<P086>xBACL + RO2XC = RO2XC + 0.5*BACL + 2*XC
1.0*K<BR11>
<P087>xBACL + MECO3 = MECO3 + BACL
1.0*K<BR25>
<P088>xBACL + RCO3 = RCO3 + BACL
1.0*K<BR25>
<P089>xBACL + BZCO3 = BZCO3 + BACL
1.0*K<BR25>
<P090>xBACL + MACO3 = MACO3 + BACL
1.0*K<BR25>
<P091>xBALD + NO = NO + BALD
1.0*K<BR07>
<P092>xBALD + HO2 = HO2 + 7*XC
1.0*K<BR08>
<P093>xBALD + NO3 = NO3 + BALD
1.0*K<BR09>
<P094>
xBALD + MEO2 = MEO2 + 0.5*BALD + 3.5*XC
1.0*K<BR10>
<P095>
xBALD + RO2C = RO2C + 0.5*BALD + 3.5*XC
1.0*K<BR11>
<P096>
xBALD + RO2XC = RO2XC + 0.5*BALD + 3.5*XC
1.0*K<BR11>
<P097>xBALD + MECO3 = MECO3 + BALD
1.0*K<BR25>
<P098>xBALD + RCO3 = RCO3 + BALD
1.0*K<BR25>
<P099>xBALD + BZCO3 = BZCO3 + BALD
1.0*K<BR25>
<P100>xBALD + MACO3 = MACO3 + BALD
1.0*K<BR25>
<P101>xAFG1 + NO = NO + AFG1
1.0*K<BR07>
<P102>xAFG1 + HO2 = HO2 + 5*XC
1.0*K<BR08>
<P103>xAFG1 + NO3 = NO3 + AFG1
1.0*K<BR09>
<P104>
xAFG1 + MEO2 = MEO2 + 0.5*AFG1 + 2.5*XC
1.0*K<BR10>
xAFG1 + RO2C =
Saprc07tc ae6 v5.1 mech.def - AMAD
https://intrawiki.epa.gov/amad/index.php/Saprc07tc_ae6_v5.1_mech.def[12/1/2015 11:26:04 AM]
<P105> RO2C + 0.5*AFG1 + 2.5*XC
1.0*K<BR11>
<P106>
xAFG1 + RO2XC = RO2XC + 0.5*AFG1 + 2.5*XC
1.0*K<BR11>
<P107>xAFG1 + MECO3 = MECO3 + AFG1
1.0*K<BR25>
<P108>xAFG1 + RCO3 = RCO3 + AFG1
1.0*K<BR25>
<P109>xAFG1 + BZCO3 = BZCO3 + AFG1
1.0*K<BR25>
<P110>xAFG1 + MACO3 = MACO3 + AFG1
1.0*K<BR25>
<P111>xAFG2 + NO = NO + AFG2
1.0*K<BR07>
<P112>xAFG2 + HO2 = HO2 + 5*XC
1.0*K<BR08>
<P113>xAFG2 + NO3 = NO3 + AFG2
1.0*K<BR09>
<P114>
xAFG2 + MEO2 = MEO2 + 0.5*AFG2 + 2.5*XC
1.0*K<BR10>
<P115>
xAFG2 + RO2C = RO2C + 0.5*AFG2 + 2.5*XC
1.0*K<BR11>
<P116>
xAFG2 + RO2XC = RO2XC + 0.5*AFG2 + 2.5*XC
1.0*K<BR11>
<P117>xAFG2 + MECO3 = MECO3 + AFG2
1.0*K<BR25>
<P118>xAFG2 + RCO3 = RCO3 + AFG2
1.0*K<BR25>
<P119>xAFG2 + BZCO3 = BZCO3 + AFG2
1.0*K<BR25>
<P120>xAFG2 + MACO3 = MACO3 + AFG2
1.0*K<BR25>
<P121>xAFG3 + NO = NO + AFG3
1.0*K<BR07>
<P122>xAFG3 + HO2 = HO2 + 7*XC
1.0*K<BR08>
<P123>xAFG3 + NO3 = NO3 + AFG3
1.0*K<BR09>
<P124>
xAFG3 + MEO2 = MEO2 + 0.5*AFG3 + 3.5*XC
1.0*K<BR10>
xAFG3 + RO2C =
Saprc07tc ae6 v5.1 mech.def - AMAD
https://intrawiki.epa.gov/amad/index.php/Saprc07tc_ae6_v5.1_mech.def[12/1/2015 11:26:04 AM]
<P125> RO2C + 0.5*AFG3 + 3.5*XC
1.0*K<BR11>
<P126>
xAFG3 + RO2XC = RO2XC + 0.5*AFG3 + 3.5*XC
1.0*K<BR11>
<P127>xAFG3 + MECO3 = MECO3 + AFG3
1.0*K<BR25>
<P128>xAFG3 + RCO3 = RCO3 + AFG3
1.0*K<BR25>
<P129>xAFG3 + BZCO3 = BZCO3 + AFG3
1.0*K<BR25>
<P130>xAFG3 + MACO3 = MACO3 + AFG3
1.0*K<BR25>
<P131>xMACR + NO = NO + MACR
1.0*K<BR07>
<P132>xMACR + HO2 = HO2 + 4*XC
1.0*K<BR08>
<P133>xMACR + NO3 = NO3 + MACR
1.0*K<BR09>
<P134>xMACR + MEO2 = MEO2 + 0.5*MACR + 2*XC
1.0*K<BR10>
<P135>xMACR + RO2C = RO2C + 0.5*MACR + 2*XC
1.0*K<BR11>
<P136>xMACR + RO2XC = RO2XC + 0.5*MACR + 2*XC
1.0*K<BR11>
<P137>xMACR + MECO3 = MECO3 + MACR
1.0*K<BR25>
<P138>xMACR + RCO3 = RCO3 + MACR
1.0*K<BR25>
<P139>xMACR + BZCO3 = BZCO3 + MACR
1.0*K<BR25>
<P140>xMACR + MACO3 = MACO3 + MACR
1.0*K<BR25>
<P141>xMVK + NO = NO + MVK
1.0*K<BR07>
<P142>xMVK + HO2 = HO2 + 4*XC
1.0*K<BR08>
<P143>xMVK + NO3 = NO3 + MVK
1.0*K<BR09>
<P144>xMVK + MEO2 = MEO2 + 0.5*MVK + 2*XC
1.0*K<BR10>
<P145>xMVK + RO2C = RO2C + 0.5*MVK 1.0*K<BR11>
Saprc07tc ae6 v5.1 mech.def - AMAD
https://intrawiki.epa.gov/amad/index.php/Saprc07tc_ae6_v5.1_mech.def[12/1/2015 11:26:04 AM]
+ 2*XC
<P146>xMVK + RO2XC = RO2XC + 0.5*MVK + 2*XC
1.0*K<BR11>
<P147>xMVK + MECO3 = MECO3 + MVK
1.0*K<BR25>
<P148>xMVK + RCO3 = RCO3 + MVK
1.0*K<BR25>
<P149>xMVK + BZCO3 = BZCO3 + MVK
1.0*K<BR25>
<P150>xMVK + MACO3 = MACO3 + MVK
1.0*K<BR25>
<P151>xIPRD + NO = NO + IPRD
1.0*K<BR07>
<P152>xIPRD + HO2 = HO2 + 5*XC
1.0*K<BR08>
<P153>xIPRD + NO3 = NO3 + IPRD
1.0*K<BR09>
<P154>xIPRD + MEO2 = MEO2 + 0.5*IPRD + 2.5*XC
1.0*K<BR10>
<P155>xIPRD + RO2C = RO2C + 0.5*IPRD + 2.5*XC
1.0*K<BR11>
<P156>
xIPRD + RO2XC = RO2XC + 0.5*IPRD + 2.5*XC
1.0*K<BR11>
<P157>xIPRD + MECO3 = MECO3 + IPRD
1.0*K<BR25>
<P158>xIPRD + RCO3 = RCO3 + IPRD
1.0*K<BR25>
<P159>xIPRD + BZCO3 = BZCO3 + IPRD
1.0*K<BR25>
<P160>xIPRD + MACO3 = MACO3 + IPRD
1.0*K<BR25>
<P161>xRNO3 + NO = NO + RNO3
1.0*K<BR07>
<P162>xRNO3 + HO2 = HO2 + 6*XC + XN
1.0*K<BR08>
<P163>xRNO3 + NO3 = NO3 + RNO3
1.0*K<BR09>
<P164>
xRNO3 + MEO2 = MEO2 + 0.5*RNO3 + 0.5*XN + 3*XC
1.0*K<BR10>
<P165>
xRNO3 + RO2C = RO2C + 0.5*RNO3 + 0.5*XN + 3*XC
1.0*K<BR11>
xRNO3 + RO2XC
Saprc07tc ae6 v5.1 mech.def - AMAD
https://intrawiki.epa.gov/amad/index.php/Saprc07tc_ae6_v5.1_mech.def[12/1/2015 11:26:04 AM]
<P166> = RO2XC + 0.5*RNO3 + 0.5*XN + 3*XC
1.0*K<BR11>
<P167>xRNO3 + MECO3 = MECO3 + RNO3
1.0*K<BR25>
<P168>xRNO3 + RCO3 = RCO3 + RNO3
1.0*K<BR25>
<P169>xRNO3 + BZCO3 = BZCO3 + RNO3
1.0*K<BR25>
<P170>xRNO3 + MACO3 = MACO3 + RNO3
1.0*K<BR25>
<P171>yROOH + NO = NO
1.0*K<BR07>
<P172>yROOH + HO2 = HO2 + ROOH-3*XC
1.0*K<BR08>
<P173>yROOH + NO3 = NO3
1.0*K<BR09>
<P174>yROOH + MEO2 = MEO2 + 0.5*MEK-2*XC
1.0*K<BR10>
<P175>yROOH + RO2C = RO2C + 0.5*MEK-2*XC
1.0*K<BR11>
<P176>yROOH + RO2XC = RO2XC + 0.5*MEK-2*XC
1.0*K<BR11>
<P177>yROOH + MECO3 = MECO3
1.0*K<BR25>
<P178>yROOH + RCO3 = RCO3
1.0*K<BR25>
<P179>yROOH + BZCO3 = BZCO3
1.0*K<BR25>
<P180>yROOH + MACO3 = MACO3
1.0*K<BR25>
<P181>yR6OOH + NO = NO
1.0*K<BR07>
<P182>yR6OOH + HO2 = HO2 + R6OOH-6*XC
1.0*K<BR08>
<P183>yR6OOH + NO3 = NO3
1.0*K<BR09>
<P184>yR6OOH + MEO2 = MEO2 + 0.5*PRD2-3*XC
1.0*K<BR10>
<P185>yR6OOH + RO2C = RO2C + 0.5*PRD2-3*XC
1.0*K<BR11>
<P186>yR6OOH + RO2XC = RO2XC 1.0*K<BR11>
Saprc07tc ae6 v5.1 mech.def - AMAD
https://intrawiki.epa.gov/amad/index.php/Saprc07tc_ae6_v5.1_mech.def[12/1/2015 11:26:04 AM]
+ 0.5*PRD2-3*XC
<P187>yR6OOH + MECO3 = MECO3
1.0*K<BR25>
<P188>yR6OOH + RCO3 = RCO3
1.0*K<BR25>
<P189>yR6OOH + BZCO3 = BZCO3
1.0*K<BR25>
<P190>yR6OOH + MACO3 = MACO3
1.0*K<BR25>
<P181a>yISOPOOH + NO = NO
1.0*K<BR07>
<P182a>yISOPOOH + HO2 = HO2 + ISOPOOH-6*XC
1.0*K<BR08>
<P183a>yISOPOOH + NO3 = NO3
1.0*K<BR09>
<P184a>yISOPOOH + MEO2 = MEO2 + 0.5*PRD2-3*XC
1.0*K<BR10>
<P185a>yISOPOOH + RO2C = RO2C + 0.5*PRD2-3*XC
1.0*K<BR11>
<P186a>yISOPOOH + RO2XC = RO2XC + 0.5*PRD2-3*XC
1.0*K<BR11>
<P187a>yISOPOOH + MECO3 = MECO3
1.0*K<BR25>
<P188a>yISOPOOH + RCO3 = RCO3
1.0*K<BR25>
<P189a>yISOPOOH + BZCO3 = BZCO3
1.0*K<BR25>
<P190a>yISOPOOH + MACO3 = MACO3
1.0*K<BR25>
<P191>yRAOOH + NO = NO
1.0*K<BR07>
<P192>yRAOOH + HO2 = HO2 + RAOOH-8*XC
1.0*K<BR08>
<P193>yRAOOH + NO3 = NO3
1.0*K<BR09>
<P194>yRAOOH + MEO2 = MEO2 + 0.5*PRD2-3*XC
1.0*K<BR10>
<P195>yRAOOH + RO2C = RO2C + 0.5*PRD2-3*XC
1.0*K<BR11>
<P196>yRAOOH + RO2XC = RO2XC + 0.5*PRD2-3*XC
1.0*K<BR11>
<P197>yRAOOH + MECO3 = MECO3
1.0*K<BR25>
Saprc07tc ae6 v5.1 mech.def - AMAD
https://intrawiki.epa.gov/amad/index.php/Saprc07tc_ae6_v5.1_mech.def[12/1/2015 11:26:04 AM]
<P198>yRAOOH + RCO3 = RCO3
1.0*K<BR25>
<P199>yRAOOH + BZCO3 = BZCO3
1.0*K<BR25>
<P200>yRAOOH + MACO3 = MACO3
1.0*K<BR25>
<P201>zRNO3 + NO = NO + RNO3-1*XN
1.0*K<BR07>
<P202>zRNO3 + HO2 = HO2 + 6*XC
1.0*K<BR08>
<P203>zRNO3 + NO3 = NO3 + PRD2 + HO2
1.0*K<BR09>
<P204>
zRNO3 + MEO2 = MEO2 + 0.5*PRD2 + 0.5*HO2 + 3*XC
1.0*K<BR10>
<P205>
zRNO3 + RO2C = RO2C + 0.5*PRD2 + 0.5*HO2 + 3*XC
1.0*K<BR11>
<P206>
zRNO3 + RO2XC = RO2XC + 0.5*PRD2 + 0.5*HO2 + 3*XC
1.0*K<BR11>
<P207>zRNO3 + MECO3 = MECO3 + PRD2 + HO2
1.0*K<BR25>
<P208>zRNO3 + RCO3 = RCO3 + PRD2 + HO2
1.0*K<BR25>
<P209>zRNO3 + BZCO3 = BZCO3 + PRD2 + HO2
1.0*K<BR25>
<P210>zRNO3 + MACO3 = MACO3 + PRD2 + HO2
1.0*K<BR25>
<P211>xHOCCHO + NO = NO + HOCCHO
1.0*K<BR07>
<P212>xHOCCHO + HO2 = HO2 + 2*XC
1.0*K<BR08>
<P213>xHOCCHO + NO3 = NO3 + HOCCHO
1.0*K<BR09>
<P214>
xHOCCHO + MEO2 = MEO2 + 0.5*HOCCHO + XC
1.0*K<BR10>
<P215>
xHOCCHO + RO2C = RO2C + 0.5*HOCCHO + XC
1.0*K<BR11>
Saprc07tc ae6 v5.1 mech.def - AMAD
https://intrawiki.epa.gov/amad/index.php/Saprc07tc_ae6_v5.1_mech.def[12/1/2015 11:26:04 AM]
<P216>
xHOCCHO + RO2XC = RO2XC + 0.5*HOCCHO + XC
1.0*K<BR11>
<P217>xHOCCHO + MECO3 = MECO3 + HOCCHO
1.0*K<BR25>
<P218>xHOCCHO + RCO3 = RCO3 + HOCCHO
1.0*K<BR25>
<P219>xHOCCHO + BZCO3 = BZCO3 + HOCCHO
1.0*K<BR25>
<P220>xHOCCHO + MACO3 = MACO3 + HOCCHO
1.0*K<BR25>
<P221>xACROLEIN + NO = NO + ACROLEIN
1.0*K<BR07>
<P222>xACROLEIN + HO2 = HO2 + 3*XC
1.0*K<BR08>
<P223>xACROLEIN + NO3 = NO3 + ACROLEIN
1.0*K<BR09>
<P224>
xACROLEIN + MEO2 = MEO2 + 0.5*ACROLEIN + 1.5*XC
1.0*K<BR10>
<P225>
xACROLEIN + RO2C = RO2C + 0.5*ACROLEIN + 1.5*XC
1.0*K<BR11>
<P226>
xACROLEIN + RO2XC = RO2XC + 0.5*ACROLEIN + 1.5*XC
1.0*K<BR11>
<P227>xACROLEIN + MECO3 = MECO3 + ACROLEIN
1.0*K<BR25>
<P228>xACROLEIN + RCO3 = RCO3 + ACROLEIN
1.0*K<BR25>
<P229>xACROLEIN + BZCO3 = BZCO3 + ACROLEIN
1.0*K<BR25>
<P230>xACROLEIN + MACO3 = MACO3 + ACROLEIN
1.0*K<BR25>
<BE01>CH4 + OH = MEO2
1.85e-12*exp(-1690/T)
ETHENE + OH = xHO2 + RO2C +
k0=1.00e-28*(T/300)(-4.50),
Saprc07tc ae6 v5.1 mech.def - AMAD
https://intrawiki.epa.gov/amad/index.php/Saprc07tc_ae6_v5.1_mech.def[12/1/2015 11:26:04 AM]
<BE02> 1.61*xHCHO + 0.195*xHOCCHO + yROOH
kinf=8.80e-12*(T/300)(-0.85), F=0.60, n=1.0
<BE03>
ETHENE + O3 = 0.16*HO2 + 0.16*OH + 0.51*CO + 0.12*CO2 + HCHO + 0.37*HCOOH
9.14e-15*exp(-2580/T)
<BE04>
ETHENE + NO3 = xHO2 + RO2C + xRCHO + yROOH + XN-1*XC
3.30e-12*exp(-2880/T)
<BE05>
ETHENE + O3P = 0.8*HO2 + 0.29*xHO2 + 0.51*MEO2 + 0.29*RO2C + 0.51*CO + 0.278*xCO + 0.278*xHCHO + 0.1*CCHO + 0.012*xGLY + 0.29*yROOH + 0.2*XC
1.07e-11*exp(-800/T)
<BT01>
PROPENE + OH = 0.984*xHO2 + 0.984*RO2C + 0.016*RO2XC + 0.016*zRNO3 + 0.984*xHCHO + 0.984*xCCHO + yROOH-0.048*XC
4.85e-12*exp(504/T)
<BT02>
PROPENE + O3 = 0.165*HO2 + 0.35*OH + 0.355*MEO2 + 0.525*CO + 0.215*CO2 + 0.5*HCHO + 0.5*CCHO + 0.185*HCOOH + 0.075*CCOOH + 0.07*XC
5.51e-15*exp(-1878/T)
<BT03>
PROPENE + NO3 = 0.949*xHO2 + 0.949*RO2C + 0.051*RO2XC + 0.051*zRNO3 + yROOH + XN + 2.694*XC
4.59e-13*exp(-1156/T)
<BT04>
PROPENE + O3P = 0.45*RCHO + 0.55*MEK-
1.02e-11*exp(-280/T)
Saprc07tc ae6 v5.1 mech.def - AMAD
https://intrawiki.epa.gov/amad/index.php/Saprc07tc_ae6_v5.1_mech.def[12/1/2015 11:26:04 AM]
0.55*XC
<BT05>
BUTADIENE13 + OH = 0.951*xHO2 + 1.189*RO2C + 0.049*RO2XC + 0.049*zRNO3 + 0.708*xHCHO + 0.48*xACROLEIN + 0.471*xIPRD + yROOH-0.797*XC
1.48e-11*exp(448/T)
<BT06>
BUTADIENE13 + O3 = 0.08*HO2 + 0.08*OH + 0.255*CO + 0.185*CO2 + 0.5*HCHO + 0.185*HCOOH + 0.5*ACROLEIN + 0.375*MVK + 0.125*PRD2-0.875*XC
1.34e-14*exp(-2283/T)
<BT07>
BUTADIENE13 + NO3 = 0.815*xHO2 + 0.12*xNO2 + 1.055*RO2C + 0.065*RO2XC + 0.065*zRNO3 + 0.115*xHCHO + 0.46*xMVK + 0.12*xIPRD + 0.355*xRNO3 + yROOH + 0.525*XN-1.075*XC
1.00e-13
<BT08>
BUTADIENE13 + O3P = 0.25*HO2 + 0.117*xHO2 + 0.118*xMACO3 + 0.235*RO2C + 0.015*RO2XC + 0.015*zRNO3 + 0.115*xCO + 0.115*xACROLEIN + 0.001*xAFG1 + 0.001*xAFG2 + 0.75*PRD2 + 0.25*yROOH-1.532*XC
2.26e-11*exp(-40/T)
<BE06>
ISOPRENE + OH = 0.907*xHO2 + 0.986*RO2C + 0.093*RO2XC + 0.093*zRNO3 + 0.624*xHCHO +
2.54e-11*exp(410/T)
Saprc07tc ae6 v5.1 mech.def - AMAD
https://intrawiki.epa.gov/amad/index.php/Saprc07tc_ae6_v5.1_mech.def[12/1/2015 11:26:04 AM]
0.23*xMACR + 0.32*xMVK + 0.357*xIPRD + yISOPOOH + ISOPRXN-0.167*XC
<BE07>
ISOPRENE + O3 = 0.066*HO2 + 0.266*OH + 0.192*xMACO3 + 0.192*RO2C + 0.008*RO2XC + 0.008*zRNO3 + 0.275*CO + 0.122*CO2 + 0.4*HCHO + 0.192*xHCHO + 0.204*HCOOH + 0.39*MACR + 0.16*MVK + 0.15*IPRD + 0.1*PRD2 + 0.2*yR6OOH-0.559*XC
7.86e-15*exp(-1912/T)
<BE08>
ISOPRENE + NO3 = 0.749*xHO2 + 0.187*xNO2 + 0.936*RO2C + 0.064*RO2XC + 0.064*zRNO3 + 0.936*xIPRD + yR6OOH + 0.813*XN-0.064*XC + ISOPRXN
3.03e-12*exp(-448/T)
<BE09>
ISOPRENE + O3P = 0.25*MEO2 + 0.24*xMACO3 + 0.24*RO2C + 0.01*RO2XC + 0.01*zRNO3 + 0.24*xHCHO + 0.75*PRD2 + 0.25*yR6OOH-1.01*XC
3.50e-11
<IS88>ISOPOOH + OH = IEPOX + OH
1.9e-11*exp(390/T)
<IS89>
ISOPOOH + OH = 0.16*xMVK + .10*xMACR + 0.35*RO2C + 0.05*xRNO3 + 0.26*xHCHO + .04*xRCHO + 0.31*xHO2 + 0.02*ARO2MN +
4.75e-12*exp(200/T)
Saprc07tc ae6 v5.1 mech.def - AMAD
https://intrawiki.epa.gov/amad/index.php/Saprc07tc_ae6_v5.1_mech.def[12/1/2015 11:26:04 AM]
0.387*yISOPOOH + 0.61*RCHO + 0.61*OH
<IS92>
ISOPOOH = OH + 0.91*HO2 + 0.75*HCHO + 0.45*MVK + 0.29*MACR + 0.09*RO2C + 0.11*RCHO + 0.05*ARO2MN-0.16*XC
1.0/<COOH>
<IS90>IEPOX + OH = IEPOXOO
5.78e-11*exp(-400/T)
<IS91>
IEPOXOO + HO2 = 0.725*MEK + 0.275*HOCCHO + 0.275*GLY + 0.275*MGLY + 1.125*OH + 0.825*HO2 + 0.200*CO2 + 0.375*HCHO + 0.074*HCOOH + 0.251*CO
2.06e-13*exp(1300/T)
<IS96>
IEPOXOO + NO = 0.725*MEK + 0.275*HOCCHO + 0.275*GLY + 0.275*MGLY + 0.125*OH + 0.825*HO2 + 0.200*CO2 + 0.375*HCHO + 0.074*HCOOH + 0.251*CO + NO2
2.60e-12*exp(380/T)
<IS112>
IEPOXOO + MEO2 = 0.363*MEK + 0.138*HOCCHO + 0.138*GLY + 0.138*MGLY + 0.063*OH + 0.413*HO2 + 0.100*CO2 + 0.188*HCHO + 0.037*HCOOH + 0.126*CO + 0.5*PRD2 + 0.5*HCHO + 0.5*HO2 + 0.25*HCHO + 0.25*MEOH-0.5*XC
2.00e-13
IEPOXOO + RO2C
Saprc07tc ae6 v5.1 mech.def - AMAD
https://intrawiki.epa.gov/amad/index.php/Saprc07tc_ae6_v5.1_mech.def[12/1/2015 11:26:04 AM]
<IS113>
= 0.363*MEK + 0.138*HOCCHO + 0.138*GLY + 0.138*MGLY + 0.063*OH + 0.413*HO2 + 0.100*CO2 + 0.188*HCHO + 0.037*HCOOH + 0.126*CO + 0.5*PRD2-0.5*XC
3.50e-14
<IS114>
IEPOXOO + MECO3 = 0.725*MEK + 0.275*HOCCHO + 0.275*GLY + 0.275*MGLY + 0.125*OH + 0.825*HO2 + 0.200*CO2 + 0.375*HCHO + 0.074*HCOOH + 0.251*CO + MEO2 + CO2
4.40e-13*exp(1070/T)
<BT09>
APIN + OH = 0.799*xHO2 + 0.004*xRCO3 + 1.042*RO2C + 0.197*RO2XC + 0.197*zRNO3 + 0.002*xCO + 0.022*xHCHO + 0.776*xRCHO + 0.034*xACETONE + 0.02*xMGLY + 0.023*xBACL + yR6OOH + TRPRXN + 6.2*XC
1.21e-11*exp(436/T)
<BT10>
APIN + O3 = 0.009*HO2 + 0.102*xHO2 + 0.728*OH + 0.001*xMECO3 + 0.297*xRCO3 + 1.511*RO2C + 0.337*RO2XC + 0.337*zRNO3 + 0.029*CO + 0.051*xCO + 0.017*CO2 + 0.344*xHCHO + 0.24*xRCHO + 0.345*xACETONE + 0.008*MEK + 0.002*xGLY +
5.00e-16*exp(-530/T)
Saprc07tc ae6 v5.1 mech.def - AMAD
https://intrawiki.epa.gov/amad/index.php/Saprc07tc_ae6_v5.1_mech.def[12/1/2015 11:26:04 AM]
0.081*xBACL + 0.255*PRD2 + 0.737*yR6OOH + TRPRXN + 2.999*XC
<BT11>
APIN + NO3 = 0.056*xHO2 + 0.643*xNO2 + 0.007*xRCO3 + 1.05*RO2C + 0.293*RO2XC + 0.293*zRNO3 + 0.005*xCO + 0.007*xHCHO + 0.684*xRCHO + 0.069*xACETONE + 0.002*xMGLY + 0.056*xRNO3 + yR6OOH + 0.301*XN + TRPRXN + 5.608*XC
1.19e-12*exp(490/T)
<BT12>APIN + O3P = PRD2 + TRPRXN + 4*XC
3.20e-11
<BE10>
ACETYLENE + OH = 0.3*HO2 + 0.7*OH + 0.3*CO + 0.3*HCOOH + 0.7*GLY
k0=5.50e-30, kinf=8.30e-13*(T/300)(-2.00), F=0.60, n=1.0
<BE11>
ACETYLENE + O3 = 1.5*HO2 + 0.5*OH + 1.5*CO + 0.5*CO2
1.00e-14*exp(-4100/T)
<BE12>
BENZENE + OH = 0.57*HO2 + 0.29*xHO2 + 0.116*OH + 0.29*RO2C + 0.024*RO2XC + 0.024*zRNO3 + 0.29*xGLY + 0.57*CRES + 0.029*xAFG1 + 0.261*xAFG2 + 0.116*AFG3 + 0.314*yRAOOH + BENZRO2-0.976*XC
2.33e-12*exp(-193/T)
TOLUENE + OH = 0.181*HO2 + 0.454*xHO2 + 0.312*OH + 0.454*RO2C + 0.054*RO2XC +
Saprc07tc ae6 v5.1 mech.def - AMAD
https://intrawiki.epa.gov/amad/index.php/Saprc07tc_ae6_v5.1_mech.def[12/1/2015 11:26:04 AM]
<BT13>
0.054*zRNO3 + 0.238*xGLY + 0.151*xMGLY + 0.181*CRES + 0.065*xBALD + 0.195*xAFG1 + 0.195*xAFG2 + 0.312*AFG3 + 0.073*yR6OOH + 0.435*yRAOOH + TOLRO2-0.109*XC
1.81e-12*exp(338/T)
<BT14>
MXYL + OH = 0.159*HO2 + 0.52*xHO2 + 0.239*OH + 0.52*RO2C + 0.082*RO2XC + 0.082*zRNO3 + 0.1*xGLY + 0.38*xMGLY + 0.159*CRES + 0.041*xBALD + 0.336*xAFG1 + 0.144*xAFG2 + 0.239*AFG3 + 0.047*yR6OOH + 0.555*yRAOOH + XYLRO2 + 0.695*XC
2.31e-11
<BT15>
OXYL + OH = 0.161*HO2 + 0.554*xHO2 + 0.198*OH + 0.554*RO2C + 0.087*RO2XC + 0.087*zRNO3 + 0.084*xGLY + 0.238*xMGLY + 0.185*xBACL + 0.161*CRES + 0.047*xBALD + 0.253*xAFG1 + 0.253*xAFG2 + 0.198*AFG3 + 0.055*yR6OOH + 0.586*yRAOOH + XYLRO2 + 0.484*XC
1.36e-11
PXYL + OH = 0.159*HO2 + 0.487*xHO2 + 0.278*OH + 0.487*RO2C + 0.076*RO2XC + 0.076*zRNO3 +
Saprc07tc ae6 v5.1 mech.def - AMAD
https://intrawiki.epa.gov/amad/index.php/Saprc07tc_ae6_v5.1_mech.def[12/1/2015 11:26:04 AM]
<BT16>
0.286*xGLY + 0.112*xMGLY + 0.159*CRES + 0.088*xBALD + 0.045*xAFG1 + 0.067*xAFG2 + 0.278*AFG3 + 0.286*xAFG3 + 0.102*yR6OOH + 0.461*yRAOOH + XYLRO2 + 0.399*XC
1.43e-11
<BT17>
TMBENZ124 + OH = 0.022*HO2 + 0.627*xHO2 + 0.23*OH + 0.627*RO2C + 0.121*RO2XC + 0.121*zRNO3 + 0.074*xGLY + 0.405*xMGLY + 0.112*xBACL + 0.022*CRES + 0.036*xBALD + 0.088*xAFG1 + 0.352*xAFG2 + 0.23*AFG3 + 0.151*xAFG3 + 0.043*yR6OOH + 0.705*yRAOOH + XYLRO2 + 1.19*XC
3.25e-11
<BT18>
ETOH + OH = 0.95*HO2 + 0.05*xHO2 + 0.05*RO2C + 0.081*xHCHO + 0.95*CCHO + 0.01*xHOCCHO + 0.05*yROOH-0.001*XC
5.49e-13*(T/300)(2.00)*exp(530/T)
<BL01>ALK1 + OH = xHO2 + RO2C + xCCHO + yROOH
1.34e-12*(T/300)(2.00)*exp(-499/T)
<BL02>
ALK2 + OH = 0.965*xHO2 + 0.965*RO2C + 0.035*RO2XC + 0.035*zRNO3 + 0.261*xRCHO + 0.704*xACETONE + yROOH-0.105*XC
1.49e-12*(T/300)(2.00)*exp(-87/T)
ALK3 + OH = 0.695*xHO2 + 0.236*xTBUO +
Saprc07tc ae6 v5.1 mech.def - AMAD
https://intrawiki.epa.gov/amad/index.php/Saprc07tc_ae6_v5.1_mech.def[12/1/2015 11:26:04 AM]
<BL03>
1.253*RO2C + 0.07*RO2XC + 0.07*zRNO3 + 0.026*xHCHO + 0.445*xCCHO + 0.122*xRCHO + 0.024*xACETONE + 0.332*xMEK + 0.983*yROOH + 0.017*yR6OOH-0.046*XC
1.51e-12*exp(126/T)
<BL04>
ALK4 + OH = 0.83*xHO2 + 0.01*xMEO2 + 0.011*xMECO3 + 1.763*RO2C + 0.149*RO2XC + 0.149*zRNO3 + 0.002*xCO + 0.029*xHCHO + 0.438*xCCHO + 0.236*xRCHO + 0.426*xACETONE + 0.106*xMEK + 0.146*xPROD2 + yR6OOH-0.119*XC
3.75e-12*exp(44/T)
<BL05>
ALK5 + OH = 0.647*xHO2 + 1.605*RO2C + 0.353*RO2XC + 0.353*zRNO3 + 0.04*xHCHO + 0.106*xCCHO + 0.209*xRCHO + 0.071*xACETONE + 0.086*xMEK + 0.407*xPROD2 + yR6OOH + 2.004*XC
2.70e-12*exp(374/T)
<AALK>SOAALK + OH = OH + 0.47*ALKRXN
2.70e-12*exp(374/T)
<BL06>
OLE1 + OH = 0.871*xHO2 + 0.001*xMEO2 + 1.202*RO2C + 0.128*RO2XC + 0.128*zRNO3 + 0.582*xHCHO + 0.01*xCCHO + 0.007*xHOCCHO + 0.666*xRCHO + 0.007*xACETONE + 0.036*xACROLEIN
6.72e-12*exp(501/T)
Saprc07tc ae6 v5.1 mech.def - AMAD
https://intrawiki.epa.gov/amad/index.php/Saprc07tc_ae6_v5.1_mech.def[12/1/2015 11:26:04 AM]
+ 0.001*xMACR + 0.012*xMVK + 0.009*xIPRD + 0.168*xPROD2 + 0.169*yROOH + 0.831*yR6OOH + 0.383*XC
<BL07>
OLE1 + O3 = 0.095*HO2 + 0.057*xHO2 + 0.128*OH + 0.09*RO2C + 0.005*RO2XC + 0.005*zRNO3 + 0.303*CO + 0.088*CO2 + 0.5*HCHO + 0.011*xCCHO + 0.5*RCHO + 0.044*xRCHO + 0.003*xACETONE + 0.009*MEK + 0.185*HCOOH + 0.159*RCOOH + 0.268*PRD2 + 0.011*yROOH + 0.052*yR6OOH + 0.11*XC
3.19e-15*exp(-1701/T)
<BL08>
OLE1 + NO3 = 0.772*xHO2 + 1.463*RO2C + 0.228*RO2XC + 0.228*zRNO3 + 0.013*xCCHO + 0.003*xRCHO + 0.034*xACETONE + 0.774*xRNO3 + 0.169*yROOH + 0.831*yR6OOH + 0.226*XN-1.149*XC
5.37e-13*exp(-1047/T)
<BL09>
OLE1 + O3P = 0.45*RCHO + 0.39*MEK + 0.16*PRD2 + 1.13*XC
1.61e-11*exp(-326/T)
<BL10>
OLE2 + OH = 0.912*xHO2 + 0.953*RO2C + 0.088*RO2XC + 0.088*zRNO3 + 0.179*xHCHO + 0.835*xCCHO + 0.51*xRCHO + 0.144*xACETONE + 0.08*xMEK +
1.26e-11*exp(488/T)
Saprc07tc ae6 v5.1 mech.def - AMAD
https://intrawiki.epa.gov/amad/index.php/Saprc07tc_ae6_v5.1_mech.def[12/1/2015 11:26:04 AM]
0.002*xMVK + 0.012*xIPRD + 0.023*xPROD2 + 0.319*yROOH + 0.681*yR6OOH + 0.135*XC
<BL11>
OLE2 + O3 = 0.094*HO2 + 0.041*xHO2 + 0.443*OH + 0.307*MEO2 + 0.156*xMECO3 + 0.008*xRCO3 + 0.212*RO2C + 0.003*RO2XC + 0.003*zRNO3 + 0.299*CO + 0.161*CO2 + 0.131*HCHO + 0.114*xHCHO + 0.453*CCHO + 0.071*xCCHO + 0.333*RCHO + 0.019*xRCHO + 0.051*ACETONE + 0.033*MEK + 0.001*xMEK + 0.024*HCOOH + 0.065*CCOOH + 0.235*RCOOH + 0.037*PRD2 + 0.073*yROOH + 0.136*yR6OOH + 0.16*XC
8.59e-15*exp(-1255/T)
<BL12>
OLE2 + NO3 = 0.4*xHO2 + 0.426*xNO2 + 0.035*xMEO2 + 1.193*RO2C + 0.14*RO2XC + 0.14*zRNO3 + 0.072*xHCHO + 0.579*xCCHO + 0.163*xRCHO + 0.116*xACETONE + 0.002*xMEK + 0.32*xRNO3 + 0.319*yROOH + 0.681*yR6OOH + 0.254*XN + 0.13*XC
2.31e-13*exp(382/T)
<BL13>
OLE2 + O3P = 0.079*RCHO + 0.751*MEK + 0.17*PRD2 + 0.739*XC
1.43e-11*exp(111/T)
Saprc07tc ae6 v5.1 mech.def - AMAD
https://intrawiki.epa.gov/amad/index.php/Saprc07tc_ae6_v5.1_mech.def[12/1/2015 11:26:04 AM]
<BL14>
ARO1 + OH = 0.123*HO2 + 0.566*xHO2 + 0.202*OH + 0.566*RO2C + 0.11*RO2XC + 0.11*zRNO3 + 0.158*xGLY + 0.1*xMGLY + 0.123*CRES + 0.072*xAFG1 + 0.185*xAFG2 + 0.202*AFG3 + 0.309*xPROD2 + 0.369*yR6OOH + TOLRO2 + 0.31*XC
7.84e-12
<BL15>
ARO2MN + OH = 0.077*HO2 + 0.617*xHO2 + 0.178*OH + 0.617*RO2C + 0.128*RO2XC + 0.128*zRNO3 + 0.088*xGLY + 0.312*xMGLY + 0.134*xBACL + 0.077*CRES + 0.026*xBALD + 0.221*xAFG1 + 0.247*xAFG2 + 0.178*AFG3 + 0.068*xAFG3 + 0.057*xPROD2 + 0.101*yR6OOH + XYLRO2 + 1.459*XC
3.09e-11
<BL15b>
NAPHTHAL + OH = 0.077*HO2 + 0.617*xHO2 + 0.178*OH + 0.617*RO2C + 0.128*RO2XC + 0.128*zRNO3 + 0.088*xGLY + 0.312*xMGLY + 0.134*xBACL + 0.077*CRES + 0.026*xBALD + 0.221*xAFG1 + 0.247*xAFG2 + 0.178*AFG3 + 0.068*xAFG3 + 0.057*xPROD2 + 0.101*yR6OOH + PAHRO2 +
3.09e-11
Saprc07tc ae6 v5.1 mech.def - AMAD
https://intrawiki.epa.gov/amad/index.php/Saprc07tc_ae6_v5.1_mech.def[12/1/2015 11:26:04 AM]
1.459*XC
<BL16>
TERP + OH = 0.734*xHO2 + 0.064*xRCO3 + 1.211*RO2C + 0.201*RO2XC + 0.201*zRNO3 + 0.001*xCO + 0.411*xHCHO + 0.385*xRCHO + 0.037*xACETONE + 0.007*xMEK + 0.003*xMGLY + 0.009*xBACL + 0.003*xMVK + 0.002*xIPRD + 0.409*xPROD2 + yR6OOH + TRPRXN + 4.375*XC
2.27e-11*exp(435/T)
<BL17>
TERP + O3 = 0.078*HO2 + 0.046*xHO2 + 0.499*OH + 0.202*xMECO3 + 0.059*xRCO3 + 0.49*RO2C + 0.121*RO2XC + 0.121*zRNO3 + 0.249*CO + 0.063*CO2 + 0.127*HCHO + 0.033*xHCHO + 0.208*xRCHO + 0.057*xACETONE + 0.002*MEK + 0.172*HCOOH + 0.068*RCOOH + 0.003*xMGLY + 0.039*xBACL + 0.002*xMACR + 0.001*xIPRD + 0.502*PRD2 + 0.428*yR6OOH + TRPRXN + 3.852*XC
8.28e-16*exp(-785/T)
<BL18>
TERP + NO3 = 0.227*xHO2 + 0.287*xNO2 + 0.026*xRCO3 + 1.786*RO2C + 0.46*RO2XC + 0.46*zRNO3 + 0.012*xCO + 0.023*xHCHO + 0.002*xHOCCHO
1.33e-12*exp(490/T)
Saprc07tc ae6 v5.1 mech.def - AMAD
https://intrawiki.epa.gov/amad/index.php/Saprc07tc_ae6_v5.1_mech.def[12/1/2015 11:26:04 AM]
+ 0.403*xRCHO + 0.239*xACETONE + 0.005*xMACR + 0.001*xMVK + 0.004*xIPRD + 0.228*xRNO3 + yR6OOH + TRPRXN + 0.485*XN + 3.785*XC
<BL19>
TERP + O3P = 0.237*RCHO + 0.763*PRD2 + TRPRXN + 4.711*XC
4.02e-11
<BT19>
SESQ + OH = 0.734*xHO2 + 0.064*xRCO3 + 1.211*RO2C + 0.201*RO2XC + 0.201*zRNO3 + 0.001*xCO + 0.411*xHCHO + 0.385*xRCHO + 0.037*xACETONE + 0.007*xMEK + 0.003*xMGLY + 0.009*xBACL + 0.003*xMVK + 0.002*xIPRD + 0.409*xPROD2 + yR6OOH + SESQRXN + 9.375*XC
1.0*K<BL16>
<BT20>
SESQ + O3 = 0.078*HO2 + 0.046*xHO2 + 0.499*OH + 0.202*xMECO3 + 0.059*xRCO3 + 0.49*RO2C + 0.121*RO2XC + 0.121*zRNO3 + 0.249*CO + 0.063*CO2 + 0.127*HCHO + 0.033*xHCHO + 0.208*xRCHO + 0.057*xACETONE + 0.002*MEK + 0.172*HCOOH + 0.068*RCOOH + 0.003*xMGLY + 0.039*xBACL + 0.002*xMACR + 0.001*xIPRD +
1.0*K<BL17>
Saprc07tc ae6 v5.1 mech.def - AMAD
https://intrawiki.epa.gov/amad/index.php/Saprc07tc_ae6_v5.1_mech.def[12/1/2015 11:26:04 AM]
0.502*PRD2 + 0.428*yR6OOH + SESQRXN + 8.852*XC
<BT21>
SESQ + NO3 = 0.227*xHO2 + 0.287*xNO2 + 0.026*xRCO3 + 1.786*RO2C + 0.46*RO2XC + 0.46*zRNO3 + 0.012*xCO + 0.023*xHCHO + 0.002*xCCHO + 0.403*xRCHO + 0.239*xACETONE + 0.005*xMACR + 0.001*xMVK + 0.004*xIPRD + 0.228*xRNO3 + yR6OOH + SESQRXN + 0.485*XN + 8.785*XC
1.0*K<BL18>
<BT22>
SESQ + O3P = 0.237*RCHO + 0.763*PRD2 + SESQRXN + 9.711*XC
1.0*K<BL19>
<CI01> CL2 = 2*CL 1.0/<CL2>
<CI02>CL + NO + M = CLNO
7.60e-32*(T/300)(-1.80)
<CI03> CLNO = CL + NO 1.0/<CLNO_06>
<CI04>CL + NO2 = CLONO
k0=1.30e-30*(T/300)(-2.00), kinf=1.00e-10*(T/300)(-1.00), F=0.60, n=1.0
<CI05>CL + NO2 = CLNO2
k0=1.80e-31*(T/300)(-2.00), kinf=1.00e-10*(T/300)(-1.00), F=0.60, n=1.0
<CI06>CLONO = CL + NO2
1.0/<CLONO>
<CI07>CLNO2 = CL + NO2
1.0/<CLNO2>
<CI08> CL + HO2 = HCL 3.44e-11*(T/300)(-0.56)
<CI09>CL + HO2 = CLO + OH
9.41e-12*(T/300)(2.10)
<CI10> CL + O3 = CLO 2.80e-11*exp(-250/T)
<CI11>CL + NO3 = CLO + NO2
2.40e-11
<CI12>CLO + NO = CL + NO2
6.20e-12*exp(295/T)
Saprc07tc ae6 v5.1 mech.def - AMAD
https://intrawiki.epa.gov/amad/index.php/Saprc07tc_ae6_v5.1_mech.def[12/1/2015 11:26:04 AM]
<CI13>CLO + NO2 = CLONO2
k0=1.80e-31*(T/300)(-3.40), kinf=1.50e-11*(T/300)(-1.90), F=0.60, n=1.0
<CI14>CLONO2 = CLO + NO2
1.0/<CLONO2_1>
<CI15>CLONO2 = CL + NO3
1.0/<CLONO2_2>
<CI16>CLONO2 = CLO + NO2
k0=4.48e-05*(T/300)(-1.00)*exp(-12530/T), kinf=3.71e15*(T/300)(3.50)*exp(-12530/T), F=0.60, n=1.0
<CI17>CL + CLONO2 = CL2 + NO3
6.20e-12*exp(145/T)
<CI18>CLO + HO2 = HOCL
2.20e-12*exp(340/T)
<CI19> HOCL = OH + CL 1.0/<HOCL_06>
<CI20>CLO + CLO = 0.29*CL2 + 1.42*CL
1.25e-11*exp(-1960/T)
<CI21> OH + HCL = CL 1.70e-12*exp(-230/T)
<CI22>CL + H2 = HCL + HO2
3.90e-11*exp(-2310/T)
<CP01>HCHO + CL = HCL + HO2 + CO
8.10e-11*exp(-30/T)
<CP02>CCHO + CL = HCL + MECO3
8.00e-11
<CP03>MEOH + CL = HCL + HCHO + HO2
5.50e-11
<CP04>
RCHO + CL = HCL + 0.9*RCO3 + 0.1*RO2C + 0.1*xCCHO + 0.1*xCO + 0.1*xHO2 + 0.1*yROOH
1.23e-10
<CP05>
ACETONE + CL = HCL + RO2C + xHCHO + xMECO3 + yROOH
7.70e-11*exp(-1000/T)
<CP06>
MEK + CL = HCL + 0.975*RO2C + 0.039*RO2XC + 0.039*zRNO3 + 0.84*xHO2 + 0.085*xMECO3 + 0.036*xRCO3 + 0.065*xHCHO + 0.07*xCCHO +
3.60e-11
Saprc07tc ae6 v5.1 mech.def - AMAD
https://intrawiki.epa.gov/amad/index.php/Saprc07tc_ae6_v5.1_mech.def[12/1/2015 11:26:04 AM]
0.84*xRCHO + yROOH + 0.763*XC
<CP07>
RNO3 + CL = HCL + 0.038*NO2 + 0.055*HO2 + 1.282*RO2C + 0.202*RO2XC + 0.202*zRNO3 + 0.009*RCHO + 0.018*MEK + 0.012*PRD2 + 0.055*RNO3 + 0.159*xNO2 + 0.547*xHO2 + 0.045*xHCHO + 0.3*xCCHO + 0.02*xRCHO + 0.003*xACETONE + 0.041*xMEK + 0.046*xPROD2 + 0.547*xRNO3 + 0.908*yR6OOH + 0.201*XN-0.149*XC
1.92e-10
<CP08>
PRD2 + CL = HCL + 0.314*HO2 + 0.68*RO2C + 0.116*RO2XC + 0.116*zRNO3 + 0.198*RCHO + 0.116*PRD2 + 0.541*xHO2 + 0.007*xMECO3 + 0.022*xRCO3 + 0.237*xHCHO + 0.109*xCCHO + 0.591*xRCHO + 0.051*xMEK + 0.04*xPROD2 + 0.686*yR6OOH + 1.262*XC
2.00e-10
<CP09>
GLY + CL = HCL + 0.63*HO2 + 1.26*CO + 0.37*RCO3-0.37*XC
8.10e-11*exp(-30/T)
<CP10>MGLY + CL = HCL + CO + MECO3
8.00e-11
<CP11>CRES + CL = HCL + xHO2 + xBALD + yR6OOH
6.20e-11
<CP12>BALD + CL = HCL + BZCO3
8.00e-11
ROOH + CL =
Saprc07tc ae6 v5.1 mech.def - AMAD
https://intrawiki.epa.gov/amad/index.php/Saprc07tc_ae6_v5.1_mech.def[12/1/2015 11:26:04 AM]
<CP13>
HCL + 0.414*OH + 0.588*RO2C + 0.414*RCHO + 0.104*xOH + 0.482*xHO2 + 0.106*xHCHO + 0.104*xCCHO + 0.197*xRCHO + 0.285*xMEK + 0.586*yROOH-0.287*XC
1.66e-10
<CP14>
R6OOH + CL = HCL + 0.145*OH + 1.078*RO2C + 0.117*RO2XC + 0.117*zRNO3 + 0.145*PRD2 + 0.502*xOH + 0.237*xHO2 + 0.186*xCCHO + 0.676*xRCHO + 0.28*xPROD2 + 0.855*yR6OOH + 0.348*XC
3.00e-10
<CP15>
RAOOH + CL = 0.404*HCL + 0.139*OH + 0.148*HO2 + 0.589*RO2C + 0.124*RO2XC + 0.124*zRNO3 + 0.074*PRD2 + 0.147*MGLY + 0.139*IPRD + 0.565*xHO2 + 0.024*xOH + 0.448*xRCHO + 0.026*xGLY + 0.03*xMEK + 0.252*xMGLY + 0.073*xAFG1 + 0.073*xAFG2 + 0.713*yR6OOH + 2.674*XC
4.29e-10
<TP01>
ACROLEIN + CL = 0.484*xHO2 + 0.274*xCL + 0.216*MACO3 + 1.032*RO2C + 0.026*RO2XC + 0.026*zRNO3 + 0.216*HCL + 0.484*xCO + 0.274*xHCHO + 0.274*xGLY + 0.484*xCLCCHO
2.94e-10
Saprc07tc ae6 v5.1 mech.def - AMAD
https://intrawiki.epa.gov/amad/index.php/Saprc07tc_ae6_v5.1_mech.def[12/1/2015 11:26:04 AM]
+ 0.784*yROOH-0.294*XC
<CP16>
MACR + CL = 0.25*HCL + 0.165*MACO3 + 0.802*RO2C + 0.033*RO2XC + 0.033*zRNO3 + 0.802*xHO2 + 0.541*xCO + 0.082*xIPRD + 0.18*xCLCCHO + 0.541*xCLACET + 0.835*yROOH + 0.208*XC
3.85e-10
<CP17>
MVK + CL = 1.283*RO2C + 0.053*RO2XC + 0.053*zRNO3 + 0.322*xHO2 + 0.625*xMECO3 + 0.947*xCLCCHO + yROOH + 0.538*XC
2.32e-10
<CP18>
IPRD + CL = 0.401*HCL + 0.084*HO2 + 0.154*MACO3 + 0.73*RO2C + 0.051*RO2XC + 0.051*zRNO3 + 0.042*AFG1 + 0.042*AFG2 + 0.712*xHO2 + 0.498*xCO + 0.195*xHCHO + 0.017*xMGLY + 0.009*xAFG1 + 0.009*xAFG2 + 0.115*xIPRD + 0.14*xCLCCHO + 0.42*xCLACET + 0.762*yR6OOH + 0.709*XC
4.12e-10
<CP19>
CLCCHO = HO2 + CO + RO2C + xCL + xHCHO + yROOH
1.0/<CLCCHO>
<CP20>CLCCHO + OH = RCO3-1*XC
3.10e-12
<CP21>CLCCHO + CL = HCL + RCO3-1*XC
1.29e-11
<CP22>
CLACET = MECO3 + RO2C
5.00e-1/<CLACET>
Saprc07tc ae6 v5.1 mech.def - AMAD
https://intrawiki.epa.gov/amad/index.php/Saprc07tc_ae6_v5.1_mech.def[12/1/2015 11:26:04 AM]
+ xCL + xHCHO + yROOH
<CP29>xCL + NO = NO + CL
1.0*K<BR07>
<CP30> xCL + HO2 = HO2 1.0*K<BR08>
<CP31>xCL + NO3 = NO3 + CL
1.0*K<BR09>
<CP32>xCL + MEO2 = MEO2 + 0.5*CL
1.0*K<BR10>
<CP33>xCL + RO2C = RO2C + 0.5*CL
1.0*K<BR11>
<CP34>xCL + RO2XC = RO2XC + 0.5*CL
1.0*K<BR11>
<CP35>xCL + MECO3 = MECO3 + CL
1.0*K<BR25>
<CP36>xCL + RCO3 = RCO3 + CL
1.0*K<BR25>
<CP37>xCL + BZCO3 = BZCO3 + CL
1.0*K<BR25>
<CP38>xCL + MACO3 = MACO3 + CL
1.0*K<BR25>
<CP39>xCLCCHO + NO = NO + CLCCHO
1.0*K<BR07>
<CP40>xCLCCHO + HO2 = HO2 + 2*XC
1.0*K<BR08>
<CP41>xCLCCHO + NO3 = NO3 + CLCCHO
1.0*K<BR09>
<CP42>
xCLCCHO + MEO2 = MEO2 + 0.5*CLCCHO + XC
1.0*K<BR10>
<CP43>
xCLCCHO + RO2C = RO2C + 0.5*CLCCHO + XC
1.0*K<BR11>
<CP44>
xCLCCHO + RO2XC = RO2XC + 0.5*CLCCHO + XC
1.0*K<BR11>
<CP45>xCLCCHO + MECO3 = MECO3 + CLCCHO
1.0*K<BR25>
<CP46>xCLCCHO + RCO3 = RCO3 + CLCCHO
1.0*K<BR25>
<CP47>xCLCCHO + BZCO3 = BZCO3 + CLCCHO
1.0*K<BR25>
<CP48>xCLCCHO + MACO3 = MACO3 + CLCCHO
1.0*K<BR25>
Saprc07tc ae6 v5.1 mech.def - AMAD
https://intrawiki.epa.gov/amad/index.php/Saprc07tc_ae6_v5.1_mech.def[12/1/2015 11:26:04 AM]
<CP49>xCLACET + NO = NO + CLACET
1.0*K<BR07>
<CP50>xCLACET + HO2 = HO2 + 3*XC
1.0*K<BR08>
<CP51>xCLACET + NO3 = NO3 + CLACET
1.0*K<BR09>
<CP52>
xCLACET + MEO2 = MEO2 + 0.5*CLACET + 1.5*XC
1.0*K<BR10>
<CP53>
xCLACET + RO2C = RO2C + 0.5*CLACET + 1.5*XC
1.0*K<BR11>
<CP54>
xCLACET + RO2XC = RO2XC + 0.5*CLACET + 1.5*XC
1.0*K<BR11>
<CP55>xCLACET + MECO3 = MECO3 + CLACET
1.0*K<BR25>
<CP56>xCLACET + RCO3 = RCO3 + CLACET
1.0*K<BR25>
<CP57>xCLACET + BZCO3 = BZCO3 + CLACET
1.0*K<BR25>
<CP58>xCLACET + MACO3 = MACO3 + CLACET
1.0*K<BR25>
<CE01>CH4 + CL = HCL + MEO2
7.30e-12*exp(-1280/T)
<CE02>
ETHENE + CL = xHO2 + 2*RO2C + xHCHO + CLCHO
k0=1.60e-29*(T/300)(-3.30), kinf=3.10e-10*(T/300)(-1.00), F=0.60, n=1.0
<TE01>
PROPENE + CL = 0.124*HCL + 0.971*xHO2 + 0.971*RO2C + 0.029*RO2XC + 0.029*zRNO3 + 0.124*xACROLEIN + 0.306*xCLCCHO + 0.54*xCLACET + yROOH + 0.222*XC
2.67e-10
BUTADIENE13 + CL = 0.39*xHO2 + 0.541*xCL + 1.884*RO2C + 0.069*RO2XC +
Saprc07tc ae6 v5.1 mech.def - AMAD
https://intrawiki.epa.gov/amad/index.php/Saprc07tc_ae6_v5.1_mech.def[12/1/2015 11:26:04 AM]
<TE02> 0.069*zRNO3 + 0.863*xHCHO + 0.457*xACROLEIN + 0.473*xIPRD + yROOH-1.013*XC
4.90e-10
<CE03>
ISOPRENE + CL = 0.15*HCL + 0.738*xHO2 + 0.177*xCL + 1.168*RO2C + 0.085*RO2XC + 0.085*zRNO3 + 0.275*xHCHO + 0.177*xMVK + 0.671*xIPRD + 0.067*xCLCCHO + yR6OOH + 0.018*XC
4.80e-10
<TE03>
APIN + CL = 0.548*HCL + 0.252*xHO2 + 0.068*xCL + 0.034*xMECO3 + 0.05*xRCO3 + 0.016*xMACO3 + 2.258*RO2C + 0.582*RO2XC + 0.582*zRNO3 + 0.035*xCO + 0.158*xHCHO + 0.185*xRCHO + 0.274*xACETONE + 0.007*xGLY + 0.003*xBACL + 0.003*xMVK + 0.158*xIPRD + 0.006*xAFG1 + 0.006*xAFG2 + 0.001*xAFG3 + 0.109*xCLCCHO + yR6OOH + 3.543*XC
5.46e-10
<CE04>ACETYLENE + CL = HO2 + CO + XC
k0=5.20e-30*(T/300)(-2.40), kinf=2.20e-10, F=0.60, n=1.0
<TE04>
TOLUENE + CL = 0.894*xHO2 + 0.894*RO2C + 0.106*RO2XC + 0.106*zRNO3 + 0.894*xBALD + 0.106*XC
6.20e-11
MXYL + CL = 0.864*xHO2 + 0.864*RO2C +
Saprc07tc ae6 v5.1 mech.def - AMAD
https://intrawiki.epa.gov/amad/index.php/Saprc07tc_ae6_v5.1_mech.def[12/1/2015 11:26:04 AM]
<TE05> 0.136*RO2XC + 0.136*zRNO3 + 0.864*xBALD + 1.136*XC
1.35e-10
<TE06>
OXYL + CL = 0.864*xHO2 + 0.864*RO2C + 0.136*RO2XC + 0.136*zRNO3 + 0.864*xBALD + 1.136*XC
1.40e-10
<TE07>
PXYL + CL = 0.864*xHO2 + 0.864*RO2C + 0.136*RO2XC + 0.136*zRNO3 + 0.864*xBALD + 1.136*XC
1.44e-10
<TE08>
TMBENZ124 + CL = 0.838*xHO2 + 0.838*RO2C + 0.162*RO2XC + 0.162*zRNO3 + 0.838*xBALD + 2.162*XC
2.42e-10
<TE09>
ETOH + CL = HCL + 0.688*HO2 + 0.312*xHO2 + 0.312*RO2C + 0.503*xHCHO + 0.688*CCHO + 0.061*xHOCCHO + 0.312*yROOH-0.001*XC
8.60e-11*exp(45/T)
<BC01>ALK1 + CL = HCL + xHO2 + RO2C + xCCHO + yROOH
8.30e-11*exp(-100/T)
<BC02>
ALK2 + CL = HCL + 0.97*xHO2 + 0.97*RO2C + 0.03*RO2XC + 0.03*zRNO3 + 0.482*xRCHO + 0.488*xACETONE + yROOH-0.09*XC
1.20e-10*exp(40/T)
<BC03>
ALK3 + CL = HCL + 0.835*xHO2 + 0.094*xTBUO + 1.361*RO2C + 0.07*RO2XC + 0.07*zRNO3 + 0.078*xHCHO + 0.34*xCCHO + 0.343*xRCHO +
1.86e-10
Saprc07tc ae6 v5.1 mech.def - AMAD
https://intrawiki.epa.gov/amad/index.php/Saprc07tc_ae6_v5.1_mech.def[12/1/2015 11:26:04 AM]
0.075*xACETONE + 0.253*xMEK + 0.983*yROOH + 0.017*yR6OOH + 0.18*XC
<BC04>
ALK4 + CL = HCL + 0.827*xHO2 + 0.003*xMEO2 + 0.004*xMECO3 + 1.737*RO2C + 0.165*RO2XC + 0.165*zRNO3 + 0.003*xCO + 0.034*xHCHO + 0.287*xCCHO + 0.412*xRCHO + 0.247*xACETONE + 0.076*xMEK + 0.13*xPROD2 + yR6OOH + 0.327*XC
2.63e-10
<BC05>
ALK5 + CL = HCL + 0.647*xHO2 + 1.541*RO2C + 0.352*RO2XC + 0.352*zRNO3 + 0.022*xHCHO + 0.08*xCCHO + 0.258*xRCHO + 0.044*xACETONE + 0.041*xMEK + 0.378*xPROD2 + yR6OOH + 2.368*XC
4.21e-10
<BC06>
OLE1 + CL = 0.384*HCL + 0.873*xHO2 + 1.608*RO2C + 0.127*RO2XC + 0.127*zRNO3 + 0.036*xHCHO + 0.206*xCCHO + 0.072*xRCHO + 0.215*xACROLEIN + 0.019*xMVK + 0.038*xIPRD + 0.192*xCLCCHO + 0.337*xCLACET + 0.169*yROOH + 0.831*yR6OOH + 1.268*XC
3.92e-10
OLE2 + CL = 0.279*HCL + 0.45*xHO2 + 0.442*xCL + 0.001*xMEO2 +
Saprc07tc ae6 v5.1 mech.def - AMAD
https://intrawiki.epa.gov/amad/index.php/Saprc07tc_ae6_v5.1_mech.def[12/1/2015 11:26:04 AM]
<BC07>
1.492*RO2C + 0.106*RO2XC + 0.106*zRNO3 + 0.19*xHCHO + 0.383*xCCHO + 0.317*xRCHO + 0.086*xACETONE + 0.042*xMEK + 0.025*xMACR + 0.058*xMVK + 0.161*xIPRD + 0.013*xCLCCHO + 0.191*xCLACET + 0.319*yROOH + 0.681*yR6OOH + 0.294*XC
3.77e-10
<BC08>
ARO1 + CL = 0.84*xHO2 + 0.84*RO2C + 0.16*RO2XC + 0.16*zRNO3 + 0.84*xPROD2 + XC
2.16e-10
<BC09>
ARO2MN + CL = 0.828*xHO2 + 0.828*RO2C + 0.172*RO2XC + 0.172*zRNO3 + 0.469*xBALD + 0.359*xPROD2 + 2.531*XC
2.66e-10
<BC09b>
NAPHTHAL + CL = 0.828*xHO2 + 0.828*RO2C + 0.172*RO2XC + 0.172*zRNO3 + 0.469*xBALD + 0.359*xPROD2 + 2.531*XC
2.66e-10
<BC10>
TERP + CL = 0.548*HCL + 0.252*xHO2 + 0.068*xCL + 0.034*xMECO3 + 0.05*xRCO3 + 0.016*xMACO3 + 2.258*RO2C + 0.582*RO2XC + 0.582*zRNO3 + 0.035*xCO + 0.158*xHCHO + 0.185*xRCHO + 0.274*xACETONE + 0.007*xGLY + 0.003*xBACL + 0.003*xMVK +
5.46e-10
Saprc07tc ae6 v5.1 mech.def - AMAD
https://intrawiki.epa.gov/amad/index.php/Saprc07tc_ae6_v5.1_mech.def[12/1/2015 11:26:04 AM]
0.158*xIPRD + 0.006*xAFG1 + 0.006*xAFG2 + 0.001*xAFG3 + 0.109*xCLCCHO + yR6OOH + 3.543*XC
<BC11>
SESQ + CL = 0.252*xHO2 + 0.068*xCL + 0.034*xMECO3 + 0.05*xRCO3 + 0.016*xMACO3 + 2.258*RO2C + 0.582*RO2XC + 0.582*zRNO3 + 0.548*HCL + 0.035*xCO + 0.158*xHCHO + 0.185*xRCHO + 0.274*xACETONE + 0.007*xGLY + 0.003*xBACL + 0.003*xMVK + 0.158*xIPRD + 0.006*xAFG1 + 0.006*xAFG2 + 0.001*xAFG3 + 0.109*xCLCCHO + yR6OOH + 8.543*XC
1.0*K<BC10>
<AE51>BENZRO2 + NO = NO + BNZNRXN
1.0*K<BR07>
<AE52>BENZRO2 + HO2 = HO2 + BNZHRXN
1.0*K<BR08>
<AE53>XYLRO2 + NO = NO + XYLNRXN
1.0*K<BR07>
<AE54>XYLRO2 + HO2 = HO2 + XYLHRXN
1.0*K<BR08>
<AE55>TOLRO2 + NO = NO + TOLNRXN
1.0*K<BR07>
<AE56>TOLRO2 + HO2 = HO2 + TOLHRXN
1.0*K<BR08>
<AE55b>PAHRO2 + NO = NO + PAHNRXN
1.0*K<BR07>
<AE56b>PAHRO2 + HO2 = HO2 + PAHHRXN
1.0*K<BR08>
<TR01>HCHO_PRIMARY =
1.0/<HCHOR_06>
<TR02>HCHO_PRIMARY =
1.0/<HCHOM_06>
<TR03>HCHO_PRIMARY + OH = OH
5.40e-12*exp(135/T)
Saprc07tc ae6 v5.1 mech.def - AMAD
https://intrawiki.epa.gov/amad/index.php/Saprc07tc_ae6_v5.1_mech.def[12/1/2015 11:26:04 AM]
<TR05>HCHO_PRIMARY + NO3 = NO3
2.00e-12*exp(-2431/T)
<TR06>HCHO_PRIMARY + CL = CL
8.10e-11*exp(-30/T)
<TR07>CCHO_PRIMARY + OH = OH
4.40e-12*exp(365/T)
<TR08>CCHO_PRIMARY =
1.0/<CCHO_R>
<TR09>CCHO_PRIMARY + NO3 = NO3
1.40e-12*exp(-1860/T)
<TR10>CCHO_PRIMARY + CL = CL
8.00e-11
<TR11>ACRO_PRIMARY + OH = OH
1.99e-11
<TR12>ACRO_PRIMARY + O3 = O3
1.40e-15*exp(-2528/T)
<TR13>ACRO_PRIMARY + NO3 = NO3
1.18e-15
<TR14>ACRO_PRIMARY + O3P = O3P
2.37e-12
<TR15>ACRO_PRIMARY =
1.0/<ACRO_09>
<TR16>ACRO_PRIMARY + CL = CL
2.94e-10
<HET_N02>NO2 = 0.5*HONO + 0.5*HNO3
1.0~<HETERO_NO2>
<HET_N2O5IJ>N2O5 = HNO3 + H2NO3PIJ
1.0~<HETERO_N2O5IJ>
<HET_N2O5K>N2O5 = HNO3 + H2NO3PK
1.0~<HETERO_N2O5K>
<HET_H2NO3PIJA>H2NO3PIJ = HNO3
1.0~<HETERO_H2NO3PAIJ>
<HET_H2NO3PKA>H2NO3PK = HNO3
1.0~<HETERO_H2NO3PAK>
<HET_H2NO3PIB>H2NO3PIJ + ACLI = CLNO2
1.0~<HETERO_H2NO3PBIJ>
<HET_H2NO3PJB>H2NO3PIJ + ACLJ = CLNO2
1.0~<HETERO_H2NO3PBIJ>
<HET_H2NO3PKB>H2NO3PK + ACLK = CLNO2
1.0~<HETERO_H2NO3PBK>
<HAL_Ozone> O3 =min(1.0E-40*exp(78.4256*P)+4.0582E-9*exp(5.8212*P), 2.4E-06)
Set to zero if sun is below the horizon and if surface does not include sea or surf zones; P equals air pressure in
CMAQv5.1_Halogen_chemistry
Saprc07tc ae6 v5.1 mech.def - AMAD
https://intrawiki.epa.gov/amad/index.php/Saprc07tc_ae6_v5.1_mech.def[12/1/2015 11:26:04 AM]
This page was last modified on 30 November 2015, at 21:10. Privacy policy About AMAD Disclaimers
atmospheres
<OLIG_XYLENE1>AXYL1J = 1.1428*AOLGAJ
9.48816E-6
<OLIG_XYLENE2>AXYL2J = 1.1428*AOLGAJ
9.48816E-6
<OLIG_TOLUENE1>ATOL1J = 1.0000*AOLGAJ
9.48816E-6
<OLIG_TOLUENE2>ATOL2J = 1.0000*AOLGAJ
9.48816E-6
<OLIG_BENZENE1>ABNZ1J = 0.85714*AOLGAJ
9.48816E-6
<OLIG_BENZENE2>ABNZ2J = 0.85714*AOLGAJ
9.48816E-6
<OLIG_TERPENE1>ATRP1J = 1.0000*AOLGBJ
9.48816E-6
<OLIG_TERPENE2>ATRP2J = 1.0000*AOLGBJ
9.48816E-6
<OLIG_ISOPRENE1>AISO1J = 0.50*AOLGBJ
9.48816E-6
<OLIG_ISOPRENE2>AISO2J = 0.50*AOLGBJ
9.48816E-6
<OLIG_SESQT1>ASQTJ = 1.50*AOLGBJ
9.48816E-6
<OLIG_PAH1>APAH1J = 1.4286*AOLGAJ
9.48816E-6
<OLIG_PAH2>APAH2J = 1.4286*AOLGAJ
9.48816E-6
<OLIG_ALK1>AALK1J = 1.7143*AOLGAJ
9.48816E-6
<OLIG_ALK2>AALK2J = 1.7143*AOLGAJ
9.48816E-6
<RPOAGEPI>APOCI + OH = 1.25*APNCOMI + APOCI + OH
2.5E-12
<RPOAGELI>APNCOMI + OH = OH
1.0~<HETERO_PNCOMLI>
<RPOAGEPJ>APOCJ + OH = 1.25*APNCOMJ + APOCJ + OH
2.5E-12
<RPOAGELJ>APNCOMJ + OH = OH
1.0~<HETERO_PNCOMLJ>
<HET_IEPOX> IEPOX = AISO3J 1.0~<HETERO_IEPOX>
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Sapc07t species table
The mechanism uses the below model species.
Name Defintion Phase Molecular Weight
AALK1J Accumulation Mode Alkane Product 1 Aerosol 168.00
AALK2J Accumulation Mode Alkane Product 2 Aerosol 168.00
ABNZ1J Accumulation Mode Benzene Product 1 Aerosol 144.00
ABNZ2J Accumulation Mode Benzene Product 2 Aerosol 144.00
ACETONE Acetone Gas 58.10
ACETYLENE Acetylene Gas 26.00
ACLI Aitken Mode Chlorine Aerosol 35.50
ACLJ Accumulation Mode Chlorine Aerosol 35.50
ACLK Coarse Mode Chlorine Aerosol 35.50
ACRO_PRIMARY Acrolein emissions tracer Gas 56.10
ACROLEIN Acrolein Gas 56.10
AFG1Lumped photoreactive monounsaturated dicarbonyl aromatic fragmentation products that photolyze to form radicals
Gas 98.10
AFG2Lumped photoreactive monounsaturated dicarbonyl aromatic fragmentation products that photolyze to form non-radical products
Gas 98.10
AFG3Lumped diunsaturatred dicarbonyl aromatic fragmentation product.
Gas 124.10
AISO1J Accumulation Mode Isoprene Product 1 Aerosol 96.00
AISO2J Accumulation Mode Isoprene Product 2 Aerosol 96.00
AISO3J Accumulation Mode Isoprene Product 3 Aerosol 168.20
ALK1Alkanes and other non-aromatic compounds that react only with OH, and have kOH between 2 and 5 x 102 ppm-1 min-1. (Primarily ethane)
Gas 30.10
ALK2Alkanes and other non-aromatic compounds that react only with OH, and have kOH between 5 x 102 and 2.5 x 103 ppm-1 min-1. (Primarily propane and acetylene)
Gas 36.70
ALK3Alkanes and other non-aromatic compounds that react only with OH, and have kOH between 2.5 x 103 and 5 x 103 ppm-1 min-1.
Gas 58.60
ALK4Alkanes and other non-aromatic compounds that react only with OH, and have kOH between 5 x 103 and 1 x 104 ppm-1 min-1.
Gas 77.60
ALK5Alkanes and other non-aromatic compounds that react only with OH, and have kOH greater than 1 x 104 ppm-1 min-1.
Gas 118.90
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ALKRXN Precursor of Terpene Aerosol Material Gas 112.00
AOLGAJ Accumulation Mode Oligomerized Anthropogenic Material Aerosol 176.40
AOLGBJ Accumulation Mode Oligomerized Biogenic Material Aerosol 252.00
APAH1J Accumulation Mode PAH Product 1 Aerosol 243.00
APAH2J Accumulation Mode PAH Product 2 Aerosol 243.00
APIN a-pinene Gas 136.20
APNCOMInon-carbon organic matter (H, O, etc.) attached to POC in aitken mode
Aerosol 220.00
APNCOMJnon-carbon organic matter (H, O, etc.) attached to POC in accumulation mode
Aerosol 220.00
APOCI primary organic carbon in aitken mode Aerosol 220.00
APOCJ primary organic carbon in accumulation mode Aerosol 220.00
ARO1 Aromatics with kOH < 2x104 ppm-1 min-1. Gas 95.20
ARO2MN ARO2 minus naphthalene Gas 118.70
ASQTJ Accumulation Mode Sesquiterpene Aerosol Aerosol 378.00
ATOL1J Accumulation Mode Toulene Product 1 Aerosol 168.00
ATOL2J Accumulation Mode Toulene Product 2 Aerosol 168.00
ATRP1J Accumulation Mode Terpene Product 1 Aerosol 168.00
ATRP2J Accumulation Mode Terpene Product 2 Aerosol 168.00
AXYL1J Accumulation Mode Xylene Product 1 Aerosol 192.00
AXYL2J Accumulation Mode Xylene Product 2 Aerosol 192.00
BACL Biacetyl Gas 86.10
BALD Aromatic aldehydes (e.g., benzaldehyde) Gas 106.10
BENZENE Benzene Gas 78.10
BENZRO2Peroxy radical tracer from Benzene and OH reaction used to produce aerosol material
Gas 159.10
BNZHRXN Precursor of Hydro-Benzene Aerosol Material Gas 159.10
BNZNRXN Precursor of Nitro-Benzene Aerosol Material Gas 159.10
BUTADIENE13 1,3-butadiene Gas 54.10
BZCO3 Peroxyacyl radical formed from Aromatic Aldehydes Gas 137.10
BZO Phenoxy Radicals Gas 93.00
CCHO Acetaldehyde Gas 44.10
CCHO_PRIMARY Acetaldehyde Emissions Tracer Gas 44.10
CCOOH Acetic Acid. Also used for peroxyacetic acid in Carter Gas 60.10
CCOOOH Proposed for Peroxyacetic Acid Gas 76.00
CL Chlorine atoms Gas 35.50
CL2 Chlorine molecules Gas 70.00
CLACETChloroacetone (and other alpha-chloro ketones that are assumed to be similarly photoreactive)
Gas 92.50
CLCCHOChloroacetaldehyde (and other alpha-chloro aldehydes that are assumed to be similarly photoreactive)
Gas 78.50
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CLCHO Formyl Chloride (assumed to be unreactive) Gas 64.50
CLNO Nitrosyl Chloride Gas 65.50
CLNO2 Nitryl Chloride Gas 81.50
CLO Chlorine Monoxide Radicals Gas 51.50
CLONO Nitrous Hypochloride Gas 81.50
CLONO2 Chlorine Nitrate Gas 97.50
CO Carbon Monoxide Gas 28.00
CO2 Carbon Dioxide Gas 44.00
COOH Methyl Hydroperoxide Gas 48.00
CRES Phenols and Cresols Gas 108.10
ETHENE Ethene Gas 28.10
ETOH Ethanol Gas 46.10
GLY Glyoxal Gas 58.00
H2NO3PIJ Fine Mode Dissolved Nitric Acid Gas 64.00
H2NO3PK Coarse Mode Dissolved Nitric Acid Gas 64.00
HCHO Formaldehyde Gas 30.00
HCHO_PRIMARY Formaldehyde Emission Tracer Gas 30.00
HCL Hydrochloric acid Gas 36.50
HCOCO3 acylperoxy radicals from glyoxal Gas 89.00
HCOOH Formic Acid Gas 46.00
HNO3 Nitric Acid Gas 63.00
HNO4 Peroxynitric Acid Gas 79.00
HO2 Hydroperoxide Radicals Gas 33.00
HO2H Hydrogen Peroxide Gas 34.00
HOCCHO Glycolaldehyde Gas 60.10
HOCL Hypochlorous acid Gas 52.50
HONO Nitrous Acid Gas 47.00
IEPOX dihydroxyepoxides Gas 118.13
IEPOXOO peroxy radical from IEPOX Gas 149.12
IPRD Lumped isoprene product species Gas 100.10
ISOPOOH hydroxyhydroperoxides from ISOPO2 Gas 118.20
ISOPRENE Isoprene Gas 68.10
ISOPRXN SOA precursor compounds from isoprene Gas 68.00
MACO3Peroxyacyl radicals formed from methacrolein and other acroleins.
Gas 101.10
MACR Methacrolein Gas 70.10
MAPAN PAN analogue formed from Methacrolein Gas 147.10
MECO3 Acetyl Peroxy Radicals Gas 75.00
MEK
Ketones and other non-aldehyde oxygenated products which react with OH radicals faster than 5 x 10-13 but slower than 5 x 10-12 cm3 molec-2 sec-1. (Based on mechanism for
Gas 72.10
Sapc07t species table - AMAD
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methyl ethyl ketone).
MEO2 Methyl Peroxy Radicals Gas 47.00
MEOH Methanol Gas 32.00
MGLY Methyl Glyoxal Gas 72.10
MVK Methyl Vinyl Ketone Gas 70.10
MXYL m-xylene Gas 106.20
N2O5 Nitrogen Pentoxide Gas 108.00
NAPHTHAL naphthalene Gas 118.70
NO Nitric Oxide Gas 30.00
NO2 Nitrogen Dioxide Gas 46.00
NO3 Nitrate Radical Gas 62.00
NPHE Nitrophenols Gas 139.10
O1D Excited Oxygen Atoms Gas 16.00
O3 Ozone Gas 48.00
O3P Ground State Oxygen Atoms Gas 16.00
OH Hydroxyl Radicals Gas 17.00
OLE1 Alkenes (other than ethene) with kOH < 7x104 ppm-1 min-1. Gas 72.30
OLE2 Alkenes with kOH > 7x104 ppm-1 min-1. Gas 75.80
OXYL o-xylene Gas 106.20
PAHHRXN Precursor of Hydro-Naphthalene Aerosol Material Gas 172.10
PAHNRXN Precursor of Nitro-Naphthalene Aerosol Material Gas 172.10
PAHRO2Naphthalene hydroxyperoxy radical tracker from naphthalene and OH reaction; an aerosol precursor
Gas 187.20
PAN Peroxy Acetyl Nitrate Gas 121.10
PAN2 PPN and other higher alkyl PAN analogues Gas 135.10
PBZN PAN analogues formed from Aromatic Aldehydes Gas 183.10
PRD2Ketones and other non-aldehyde oxygenated products which react with OH radicals faster than 5 x 10-12 cm3 molec-2 sec-1.
Gas 116.20
PROPENE propene Gas 42.10
PXYL p-xylene Gas 106.20
R6OOH
Lumped organic hydroperoxides with 5 or more carbons (other than those formed following OH addition to aromatic rings, which is reprsented separately). Mechanism based on that estimated for 3-hexyl hydroperoxide.
Gas 118.20
RAOOH
Organic hydroperoxides formed following OH addition to aromatic rings, which is reprsented separately because of their probable role in SOA formation. Mechanism based on two isomers expected to be formed in the m-xylene system.
Gas 188.20
RCHOLumped C3+ Aldehydes (mechanism based on propionaldehyde)
Gas 58.10
RCO3 Peroxy Propionyl and higher peroxy acyl Radicals Gas 89.10
Higher organic acids and, in Carter, peroxy acids
Sapc07t species table - AMAD
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RCOOH (mechanism based on propionic acid).
Gas 74.10
RCOOOH Proposed Higher organic peroxy acids Gas 74.10
RNO3 Lumped Organic Nitrates Gas 147.20
RO2CPeroxy Radical Operator representing NO to NO2 and NO3 to NO2 conversions, and the effects of peroxy radical reactions on acyl peroxy and other peroxy radicals.
Gas 1.00
RO2XC
Peroxy Radical Operator representing NO consumption (used in conjunction with organic nitrate formation), and the effects of peroxy radical reactions on NO3, acyl peroxy radicals, and other peroxy radicals.
Gas 1.00
ROOHLumped organic hydroperoxides with 2-4 carbons. Mechanism based on that estimated for n-propyl hydroperoxide.
Gas 76.10
SESQ Sesquiterpenes Gas 204.40
SESQRXN Precursor of Sesquiterpenes Aerosol Material Gas 204.40
SO2 Sulfur Dioxide Gas 64.10
SOAALK Alkanes that produce aerosol material Gas 112.00
SULF Sulfates (SO3 or H2SO4) Gas 98.10
SULRXN Precursor of Aerosol Sulfate Gas 98.10
TBUO t-Butoxy Radicals Gas 73.00
TERP Terpenes Gas 136.20
TMBENZ124 1,2,4-trimethyl benzene Gas 120.20
TOLHRXN Precursor of Hydro-Toulene Aerosol Material Gas 172.10
TOLNRXN Precursor of Nitro-Toulene Aerosol Material Gas 172.10
TOLRO2Peroxy Radical tracker from TOLUENE and ARO1 reactions with OH; an aerosol precursor
Gas 172.10
TOLUENE toluene Gas 92.10
TRPRXN Precursor of Terpene Aerosol Material Gas 136.20
xACETONEACETONE production operator via reaction with Peroxy, Acetyl Peroxy, their operators, NO or NO3 Radicals (yield vary based on radical)
Gas 58.10
xACROLEINACROLEIN production operator via reaction with Peroxy, Acetyl Peroxy, their operators, NO or NO3 Radicals (yield vary based on radical)
Gas 56.10
xAFG1AFG1 production operator via reaction with Peroxy, Acetyl Peroxy, their operators, NO or NO3 Radicals (yield vary based on radical)
Gas 98.10
xAFG2AFG2 production operator via reaction with Peroxy, Acetyl Peroxy, their operators, NO or NO3 Radicals (yield vary based on radical)
Gas 98.10
xAFG3AFG3 production operator via reaction with Peroxy, Acetyl Peroxy, their operators, NO or NO3 Radicals (yield vary based on radical)
Gas 124.70
BACL production operator via reaction with Peroxy, Acetyl
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xBACL Peroxy, their operators, NO or NO3 Radicals (yield vary based on radical)
Gas 86.10
xBALDBALD production operator via reaction with Peroxy, Acetyl Peroxy, their operators, NO or NO3 Radicals (yield vary based on radical)
Gas 106.10
xCCHOCCHO production operator via reaction with Peroxy, Acetyl Peroxy, their operators, NO or NO3 Radicals (yield vary based on radical)
Gas 44.10
xCLCl production operator via reaction with Peroxy, Acetyl Peroxy, their operators, NO or NO3 Radicals (yield vary based on radical)
Gas 35.50
xCLACETCLACET production operator via reaction with Peroxy, Acetyl Peroxy, their operators, NO or NO3 Radicals (yield vary based on radical)
Gas 92.50
xCLCCHOCLCCHO production operator via reaction with Peroxy, Acetyl Peroxy, their operators, NO or NO3 Radicals (yield vary based on radical)
Gas 78.50
xCOCO production operator via reaction with Peroxy, Acetyl Peroxy, their operators, NO or NO3 Radicals (yield vary based on radical)
Gas 28.00
xGLYGLY production operator via reaction with Peroxy, Acetyl Peroxy, their operators, NO or NO3 Radicals (yield vary based on radical)
Gas 58.00
xHCHOHCHO production operator via reaction with Peroxy, Acetyl Peroxy, their operators, NO or NO3 Radicals (yield vary based on radical)
Gas 30.00
xHO2Formation of HO2 from alkoxy radicals formed in peroxy radical reactions with NO and NO3 (100% yields) and RO2 (50% yields)
Gas 33.00
xHOCCHOHOCCHO production operator via reaction with Peroxy, Acetyl Peroxy, their operators, NO or NO3 Radicals (yield vary based on radical)
Gas 60.10
xIPRDIPRD production operator via reaction with Peroxy, Acetyl Peroxy, their operators, NO or NO3 Radicals (yield vary based on radical)
Gas 100.10
xMACO3MACO3 production operator via reaction with Peroxy, Acetyl Peroxy, their operators, NO or NO3 Radicals (yield vary based on radical)
Gas 101.10
xMACRMACR production operator via reaction with Peroxy, Acetyl Peroxy, their operators, NO or NO3 Radicals (yield vary based on radical)
Gas 70.10
xMECO3MECO3 production operator via reaction with Peroxy, Acetyl Peroxy, their operators, NO or NO3 Radicals (yield vary based on radical)
Gas 75.00
xMEKMEK production operator via reaction with Peroxy, Acetyl Peroxy, their operators, NO or NO3 Radicals (yield vary based on radical)
Gas 72.10
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xMEO2MEO2 production operator via reaction with Peroxy, Acetyl Peroxy, their operators, NO or NO3 Radicals (yield vary based on radical)
Gas 47.00
xMGLYMGLY production operator via reaction with Peroxy, Acetyl Peroxy, their operators, NO or NO3 Radicals (yield vary based on radical)
Gas 72.10
xMVKMVK production operator via reaction with Peroxy, Acetyl Peroxy, their operators, NO or NO3 Radicals (yield vary based on radical)
Gas 70.10
xNO2NO2 production operator via reaction with Peroxy, Acetyl Peroxy, their operators, NO or NO3 Radicals (yield vary based on radical)
Gas 46.00
xOHOH production operator via reaction with Peroxy, Acetyl Peroxy, their operators, NO or NO3 Radicals (yield vary based on radical)
Gas 17.00
xPROD2PROD2 production operator via reaction with Peroxy, Acetyl Peroxy, their operators, NO or NO3 Radicals (yield vary based on radical)
Gas 116.20
xRCHORCHO production operator via reaction with Peroxy, Acetyl Peroxy, their operators, NO or NO3 Radicals (yield vary based on radical)
Gas 58.10
xRCO3RCO3 production operator via reaction with Peroxy, Acetyl Peroxy, their operators, NO or NO3 Radicals (yield vary based on radical)
Gas 89.10
xRNO3RNO3 production operator via reaction with Peroxy, Acetyl Peroxy, their operators, NO or NO3 Radicals (yield vary based on radical)
Gas 147.20
xTBUOTBUO production operator via reaction with Peroxy, Acetyl Peroxy, their operators, NO or NO3 Radicals (yield vary based on radical)
Gas 73.00
XYLHRXN Precursor of Hydro-Xylene Aerosol Material Gas 187.20
XYLNRXN Precursor of Nitro-Xylene Aerosol Material Gas 187.20
XYLRO2Peroxy Radical tracker from xylene and ARO2 reactions with OH;an aerosol precursor
Gas 187.20
yISOPOOHisoprene hydroperoxide production operator via reaction with Peroxy, Acetyl Peroxy, their operators, NO or NO3 Radicals (yield vary based on radical)
Gas 118.20
yR6OOHR6OOH production operator via reaction with Peroxy, Acetyl Peroxy, their operators, NO or NO3 Radicals (yield vary based on radical)
Gas 118.20
yRAOOHRAOOH production operator via reaction with Peroxy, Acetyl Peroxy, their operators, NO or NO3 Radicals (yield vary based on radical)
Gas 188.20
yROOHROOH production operator via reaction with Peroxy, Acetyl Peroxy, their operators, NO or NO3 Radicals (yield vary based on radical)
Gas 76.10
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zRNO3RNO3 production operator via reaction with Peroxy, Acetyl Peroxy, their operators, NO or NO3 Radicals (yield vary based on radical)
Gas 147.20
Saprc07tic ae6i v5.1 mech.def - AMAD
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Saprc07tic ae6i v5.1 mech.def
Information is taken directly from the mech_saprc07tic_ae6i_aq.def file. Reactions updated between CMAQ v5.0.2 and v5.1 are indicated with Notes and/or a reference. If no reference is provided, see Xie et al. 2013.
Fall-off/pressure dependent reaction rate constants ([M] equals air number density):
For rate constants with ko, kinf, n, F values: k = [ k0[M]/(1+k0[M]/kinf)]FG, where G=1/[1+(log(k0[M]/kinf)/n)-2)]For rate constants with k1, k2: k = k1 + k2 [M]For rate constants with k0, k2, k3: k = k0 + k3[M]/(1+k3[M]/k2)For rate constants with k1, k2, k3: k = k1 + k2[M] + k3
For rate constants with the form A/<PHOT>, k equals A times the photolysis rates, PHOT.
For rate constants with the form A~<HETERO>, k equals A times the heterogeneous rate constant, HETERO.
For rate constants with the form A*K<RCONST>, k equals A times the previously defined rate constant, RCONST.
Units of rate constants give reactions rates in units of molecules cm-3 s-1. Note that T equals air temperature in degrees K in the below table.
Check the species table for the reactants and products used the below reactions.
Label Reaction Rate Const Notes Reference
<1> NO2 = NO + O3P 1.0/<NO2_06>
<2> O3P + O2 + M = O3 5.68e-34*(T/300)(-2.60)
<3> O3P + O3 = 8.00e-12*exp(-2060/T)
<4> O3P + NO = NO2k0=9.00e-32*(T/300)(-1.50), kinf=3.00e-11, F=0.60, n=1.0
<5> O3P + NO2 = NO 5.50e-12*exp(188/T)
<6> O3P + NO2 = NO3
k0=2.50e-31*(T/300)(-1.80), kinf=2.20e-11*(T/300)(-0.70), F=0.60, n=1.0
<7> O3 + NO = NO2 3.00e-12*exp(-1500/T)
<8> O3 + NO2 = NO3 1.40e-13*exp(-2470/T)
<9> NO + NO3 = 2*NO2 1.80e-11*exp(110/T)
<10>NO + NO + O2 = 2*NO2
3.30e-39*exp(530/T)
<11> NO2 + NO3 = N2O5k0=3.60e-30*(T/300)(-4.10), kinf=1.90e-12*(T/300)(0.20), F=0.35, n=1.33
<12> N2O5 = NO2 + NO3
k0=1.30e-03*(T/300)(-3.50)*exp(-11000/T), kinf=9.70e14*(T/300)(0.10)*exp(-11080/T), F=0.35, n=1.33
<13>N2O5 + H2O = 2*HNO3
1.00e-22
<14>N2O5 + H2O + H2O = 2*HNO3
0.00e00
<15>NO2 + NO3 = NO + NO2
4.50e-14*exp(-1260/T)
<16> NO3 = NO 1.0/<NO3NO_06>
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<17> NO3 = NO2 + O3P 1.0/<NO3NO2_6>
<18> O3 = O1D 1.0/<O3O1D_06>
<19> O3 = O3P 1.0/<O3O3P_06>
<20> O1D + H2O = 2*OH 1.63e-10*exp(60/T)
<21> O1D + M = O3P 2.38e-11*exp(96/T)
<22> OH + NO = HONO
k0=7.00e-31*(T/300)(-2.60), kinf=3.60e-11*(T/300)(-0.10), F=0.60, n=1.0
<23> HONO = OH + NO 1.0/<HONO_06>
<24> OH + HONO = NO2 2.50e-12*exp(260/T)
<25> OH + NO2 = HNO3k0=3.2e-30*(T/300)(-4.50), kinf=3.0e-11, F=0.41, n=1.24
updated in v5.1 based on IUPAC
IUPAC
<26>OH + NO3 = HO2 + NO2
2.00e-11
<27> OH + HNO3 = NO3 k0=2.40e-14*exp(460/T), k2=2.70e-17*exp(2199/T), k3=6.50e-34*exp(1335/T)
<28> HNO3 = OH + NO2 1.0/<HNO3>
<29>OH + CO = HO2 + CO2
k1=1.44e-13*exp(-0/T), k2=3.43e-33*exp(-0/T)
<30> OH + O3 = HO2 1.70e-12*exp(-940/T)
<31>HO2 + NO = OH + NO2
3.60e-12*exp(270/T)
<32> HO2 + NO2 = HNO4
k0=2.00e-31*(T/300)(-3.40), kinf=2.90e-12*(T/300)(-1.10), F=0.60, n=1.0
<33> HNO4 = HO2 + NO2
k0=3.72e-05*(T/300)(-2.40)*exp(-10650/T), kinf=5.42e15*(T/300)(-2.30)*exp(-11170/T), F=0.60, n=1.0
<34>
HNO4 = 0.61*HO2 + 0.61*NO2 + 0.39*OH + 0.39*NO3
1.0/<HNO4_06>
<35> HNO4 + OH = NO2 1.30e-12*exp(380/T)
<36> HO2 + O3 = OH2.03e-16*(T/300)(4.57)*exp(693/T)
<37> HO2 + HO2 = HO2H k1=2.20e-13*exp(600/T), k2=1.90e-33*exp(980/T)
<38>HO2 + HO2 + H2O = HO2H
k1=3.08e-34*exp(2800/T), k2=2.66e-54*exp(3180/T)
<39>NO3 + HO2 = 0.8*OH + 0.8*NO2 + 0.2*HNO3
4.00e-12
<40>NO3 + NO3 = 2*NO2
8.50e-13*exp(-2450/T)
<41> HO2H = 2*OH 1.0/<H2O2>
Saprc07tic ae6i v5.1 mech.def - AMAD
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<42> HO2H + OH = HO2 1.80e-12
<43> OH + HO2 = 4.80e-11*exp(250/T)
<44>OH + SO2 = HO2 + SULF + SULRXN
k0=3.30e-31*(T/300)(-4.30), kinf=1.60e-12, F=0.60, n=1.0
<45> OH + H2 = HO2 7.70e-12*exp(-2100/T)
<BR01>MEO2 + NO = NO2 + HCHO + HO2
2.30e-12*exp(360/T)
<BR02>MEO2 + HO2 = COOH
3.46e-13*(T/300)(0.36)*exp(780/T)
<BR03>MEO2 + HO2 = HCHO
3.34e-14*(T/300)(-3.53)*exp(780/T)
<BR04>MEO2 + NO3 = HCHO + HO2 + NO2
1.30e-12
<BR05>MEO2 + MEO2 = MEOH + HCHO
6.39e-14*(T/300)(-1.80)*exp(365/T)
<BR06>MEO2 + MEO2 = 2*HCHO + 2*HO2
7.40e-13*exp(-520/T)
<BR07> RO2C + NO = NO2 2.60e-12*exp(380/T)
<BR08> RO2C + HO2 = 3.80e-13*exp(900/T)
<BR09> RO2C + NO3 = NO2 2.30e-12
<BR10>
RO2C + MEO2 = 0.5*HO2 + 0.75*HCHO + 0.25*MEOH
2.00e-13
<BR11> RO2C + RO2C = 3.50e-14
<BR12> RO2XC + NO = XN 1.0*K<BR07>
<BR13> RO2XC + HO2 = 1.0*K<BR08>
<BR14>RO2XC + NO3 = NO2
1.0*K<BR09>
<BR15>
RO2XC + MEO2 = 0.5*HO2 + 0.75*HCHO + 0.25*MEOH
1.0*K<BR10>
<BR16> RO2XC + RO2C = 1.0*K<BR11>
<BR17> RO2XC + RO2XC = 1.0*K<BR11>
<BR18>MECO3 + NO2 = PAN
k0=2.70e-28*(T/300)(-7.10), kinf=1.21e-11*(T/300)(-0.90), F=0.30, n=1.41
<BR19>PAN = MECO3 + NO2
k0=4.90e-03*exp(-12100/T), kinf=4.00e16*exp(-13600/T), F=0.30, n=1.41
<BR20>
PAN = 0.6*MECO3 + 0.6*NO2 + 0.4*MEO2 + 0.4*CO2 + 0.4*NO3
1.0/<PAN>
<BR21>MECO3 + NO = MEO2 + CO2 + NO2
7.50e-12*exp(290/T)
MECO3 + HO2 =Revised acyl
Saprc07tic ae6i v5.1 mech.def - AMAD
https://intrawiki.epa.gov/amad/index.php/Saprc07tic_ae6i_v5.1_mech.def[12/1/2015 11:27:10 AM]
<BR22>
0.105*CCOOOH + 0.045*CCOOH + 0.15*O3 + 0.44*OH + 0.44*MEO2 + 0.44*CO2
5.20e-13*exp(980/T) peroxy reaction with HO2 but splitting organic into 2 parts
IUPAC 2009
<BR23>MECO3 + NO3 = MEO2 + CO2 + NO2
1.0*K<BR09>
<BR24>
MECO3 + MEO2 = 0.1*CCOOH + 0.1*HCHO + 0.9*HCHO + 0.9*HO2 + 0.9*MEO2 + 0.9*CO2
2.00e-12*exp(500/T)
<BR25>MECO3 + RO2C = MEO2 + CO2
4.40e-13*exp(1070/T)
<BR26>MECO3 + RO2XC = MEO2 + CO2
1.0*K<BR25>
<BR27>MECO3 + MECO3 = 2*MEO2 + 2*CO2
2.90e-12*exp(500/T)
<BR28>RCO3 + NO2 = PAN2
1.21e-11*(T/300)(-1.07)*exp(-0/T)
<BR29>PAN2 = RCO3 + NO2
8.30e16*exp(-13940/T)
<BR30>
PAN2 = 0.6*RCO3 + 0.6*NO2 + 0.4*RO2C + 0.4*xHO2 + 0.4*yROOH + 0.4*xCCHO + 0.4*CO2 + 0.4*NO3
1.0/<PAN>
<BR31>
RCO3 + NO = NO2 + RO2C + xHO2 + yROOH + xCCHO + CO2
6.70e-12*exp(340/T)
<BR32>
RCO3 + HO2 = 0.3075*RCOOOH + .1025*RCOOH + 0.15*O3 + 0.44*OH + 0.44*xHO2 + 0.44*RO2C + 0.44*CO2 + 0.44*xCCHO + 0.44*yROOH
1.0*K<BR22> revised IUPAC 2009
<BR33>
RCO3 + NO3 = NO2 + RO2C + xHO2 + yROOH + xCCHO + CO2
1.0*K<BR09>
<BR34>
RCO3 + MEO2 = HCHO + HO2 + RO2C + xHO2 + xCCHO + yROOH + CO2
1.0*K<BR24>
<BR35>
RCO3 + RO2C = RO2C + xHO2 + xCCHO + yROOH +
1.0*K<BR25>
Saprc07tic ae6i v5.1 mech.def - AMAD
https://intrawiki.epa.gov/amad/index.php/Saprc07tic_ae6i_v5.1_mech.def[12/1/2015 11:27:10 AM]
CO2
<BR36>
RCO3 + RO2XC = RO2C + xHO2 + xCCHO + yROOH + CO2
1.0*K<BR25>
<BR37>
RCO3 + MECO3 = 2*CO2 + MEO2 + RO2C + xHO2 + yROOH + xCCHO
1.0*K<BR27>
<BR38>
RCO3 + RCO3 = 2*RO2C + 2*xHO2 + 2*xCCHO + 2*yROOH + 2*CO2
1.0*K<BR27>
<BR39>BZCO3 + NO2 = PBZN
1.37e-11
<BR40>PBZN = BZCO3 + NO2
7.90e16*exp(-14000/T)
<BR41>
PBZN = 0.6*BZCO3 + 0.6*NO2 + 0.4*CO2 + 0.4*BZO + 0.4*RO2C + 0.4*NO3
1.0/<PAN>
<BR42>BZCO3 + NO = NO2 + CO2 + BZO + RO2C
1.0*K<BR31>
<BR43>
BZCO3 + HO2 = .3075*RCOOOH + 0.1025*RCOOH + 0.15*O3 + 0.44*OH + 0.44*BZO + 0.44*RO2C + 0.44*CO2
1.0*K<BR22> revised IUPAC 2009
<BR44>BZCO3 + NO3 = NO2 + CO2 + BZO + RO2C
1.0*K<BR09>
<BR45>
BZCO3 + MEO2 = HCHO + HO2 + RO2C + BZO + CO2
1.0*K<BR24>
<BR46>BZCO3 + RO2C = RO2C + BZO + CO2
1.0*K<BR25>
<BR47>BZCO3 + RO2XC = RO2C + BZO + CO2
1.0*K<BR25>
<BR48>BZCO3 + MECO3 = 2*CO2 + MEO2 + BZO + RO2C
1.0*K<BR27>
<BR49>
BZCO3 + RCO3 = 2*CO2 + RO2C + xHO2 + yROOH + xCCHO + BZO + RO2C
1.0*K<BR27>
<BR50>BZCO3 + BZCO3 = 2*BZO + 2*RO2C + 2*CO2
1.0*K<BR27>
Saprc07tic ae6i v5.1 mech.def - AMAD
https://intrawiki.epa.gov/amad/index.php/Saprc07tic_ae6i_v5.1_mech.def[12/1/2015 11:27:10 AM]
<BR51>MACO3 + NO2 = MAPAN
1.0*K<BR28>
<BR52>MAPAN = MACO3 + NO2
1.60e16*exp(-13486/T)
<BR53>
MAPAN = 0.6*MACO3 + 0.6*NO2 + 0.4*CO2 + 0.4*HCHO + 0.4*MECO3 + 0.4*NO3
1.0/<PAN>
<BR64>TBUO + NO2 = RNO3-2*XC
2.40e-11
<BR65>TBUO = ACETONE + MEO2
7.50e14*exp(-8152/T)
<BR66> BZO + NO2 = NPHE 2.30e-11*exp(150/T)
<BR67>BZO + HO2 = CRES-1*XC
1.0*K<BR08>
<BR68>BZO = CRES + RO2C + xHO2-1*XC
1.00e-03
<R019>xHO2 + NO = NO + HO2
1.0*K<BR07>
<R020> xHO2 + HO2 = HO2 1.0*K<BR08>
<R021>xHO2 + NO3 = NO3 + HO2
1.0*K<BR09>
<R022>xHO2 + MEO2 = MEO2 + 0.5*HO2
1.0*K<BR10>
<R023>xHO2 + RO2C = RO2C + 0.5*HO2
1.0*K<BR11>
<R024>xHO2 + RO2XC = RO2XC + 0.5*HO2
1.0*K<BR11>
<R025>xHO2 + MECO3 = MECO3 + HO2
1.0*K<BR25>
<R026>xHO2 + RCO3 = RCO3 + HO2
1.0*K<BR25>
<R027>xHO2 + BZCO3 = BZCO3 + HO2
1.0*K<BR25>
<R028>xHO2 + MACO3 = MACO3 + HO2
1.0*K<BR25>
<R029>xOH + NO = NO + OH
1.0*K<BR07>
<R030> xOH + HO2 = HO2 1.0*K<BR08>
<R031>xOH + NO3 = NO3 + OH
1.0*K<BR09>
<R032>xOH + MEO2 = MEO2 + 0.5*OH
1.0*K<BR10>
<R033>xOH + RO2C = RO2C + 0.5*OH
1.0*K<BR11>
<R034>xOH + RO2XC = RO2XC + 0.5*OH
1.0*K<BR11>
<R035>xOH + MECO3 = MECO3 + OH
1.0*K<BR25>
<R036>xOH + RCO3 =
1.0*K<BR25>
Saprc07tic ae6i v5.1 mech.def - AMAD
https://intrawiki.epa.gov/amad/index.php/Saprc07tic_ae6i_v5.1_mech.def[12/1/2015 11:27:10 AM]
RCO3 + OH
<R037>xOH + BZCO3 = BZCO3 + OH
1.0*K<BR25>
<R038>xOH + MACO3 = MACO3 + OH
1.0*K<BR25>
<R039>xNO2 + NO = NO + NO2
1.0*K<BR07>
<R040>xNO2 + HO2 = HO2 + XN
1.0*K<BR08>
<R041>xNO2 + NO3 = NO3 + NO2
1.0*K<BR09>
<R042>xNO2 + MEO2 = MEO2 + 0.5*NO2 + 0.5*XN
1.0*K<BR10>
<R043>xNO2 + RO2C = RO2C + 0.5*NO2 + 0.5*XN
1.0*K<BR11>
<R044>xNO2 + RO2XC = RO2XC + 0.5*NO2 + 0.5*XN
1.0*K<BR11>
<R045>xNO2 + MECO3 = MECO3 + NO2
1.0*K<BR25>
<R046>xNO2 + RCO3 = RCO3 + NO2
1.0*K<BR25>
<R047>xNO2 + BZCO3 = BZCO3 + NO2
1.0*K<BR25>
<R048>xNO2 + MACO3 = MACO3 + NO2
1.0*K<BR25>
<R049>xMEO2 + NO = NO + MEO2
1.0*K<BR07>
<R050>xMEO2 + HO2 = HO2 + XC
1.0*K<BR08>
<R051>xMEO2 + NO3 = NO3 + MEO2
1.0*K<BR09>
<R052>xMEO2 + MEO2 = MEO2 + 0.5*MEO2 + 0.5*XC
1.0*K<BR10>
<R053>xMEO2 + RO2C = RO2C + 0.5*MEO2 + 0.5*XC
1.0*K<BR11>
<R054>xMEO2 + RO2XC = RO2XC + 0.5*MEO2 + 0.5*XC
1.0*K<BR11>
<R055>xMEO2 + MECO3 = MECO3 + MEO2
1.0*K<BR25>
<R056>xMEO2 + RCO3 = RCO3 + MEO2
1.0*K<BR25>
<R057>xMEO2 + BZCO3 = BZCO3 + MEO2
1.0*K<BR25>
<R058>xMEO2 + MACO3 = MACO3 + MEO2
1.0*K<BR25>
<R059>xMECO3 + NO = NO + MECO3
1.0*K<BR07>
xMECO3 + HO2 =
Saprc07tic ae6i v5.1 mech.def - AMAD
https://intrawiki.epa.gov/amad/index.php/Saprc07tic_ae6i_v5.1_mech.def[12/1/2015 11:27:10 AM]
<R060> HO2 + 2*XC
1.0*K<BR08>
<R061>xMECO3 + NO3 = NO3 + MECO3
1.0*K<BR09>
<R062>xMECO3 + MEO2 = MEO2 + 0.5*MECO3 + XC
1.0*K<BR10>
<R063>xMECO3 + RO2C = RO2C + 0.5*MECO3 + XC
1.0*K<BR11>
<R064>xMECO3 + RO2XC = RO2XC + 0.5*MECO3 + XC
1.0*K<BR11>
<R065>xMECO3 + MECO3 = MECO3 + MECO3
1.0*K<BR25>
<R066>xMECO3 + RCO3 = RCO3 + MECO3
1.0*K<BR25>
<R067>xMECO3 + BZCO3 = BZCO3 + MECO3
1.0*K<BR25>
<R068>xMECO3 + MACO3 = MACO3 + MECO3
1.0*K<BR25>
<R069>xRCO3 + NO = NO + RCO3
1.0*K<BR07>
<R070>xRCO3 + HO2 = HO2 + 3*XC
1.0*K<BR08>
<R071>xRCO3 + NO3 = NO3 + RCO3
1.0*K<BR09>
<R072>xRCO3 + MEO2 = MEO2 + 0.5*RCO3 + 1.5*XC
1.0*K<BR10>
<R073>xRCO3 + RO2C = RO2C + 0.5*RCO3 + 1.5*XC
1.0*K<BR11>
<R074>xRCO3 + RO2XC = RO2XC + 0.5*RCO3 + 1.5*XC
1.0*K<BR11>
<R075>xRCO3 + MECO3 = MECO3 + RCO3
1.0*K<BR25>
<R076>xRCO3 + RCO3 = RCO3 + RCO3
1.0*K<BR25>
<R077>xRCO3 + BZCO3 = BZCO3 + RCO3
1.0*K<BR25>
<R078>xRCO3 + MACO3 = MACO3 + RCO3
1.0*K<BR25>
<R079>xMACO3 + NO = NO + MACO3
1.0*K<BR07>
<R080>xMACO3 + HO2 = HO2 + 4*XC
1.0*K<BR08>
<R081>xMACO3 + NO3 = NO3 + MACO3
1.0*K<BR09>
<R082>xMACO3 + MEO2 = MEO2 + 0.5*MACO3 + 2*XC
1.0*K<BR10>
Saprc07tic ae6i v5.1 mech.def - AMAD
https://intrawiki.epa.gov/amad/index.php/Saprc07tic_ae6i_v5.1_mech.def[12/1/2015 11:27:10 AM]
<R083>xMACO3 + RO2C = RO2C + 0.5*MACO3 + 2*XC
1.0*K<BR11>
<R084>xMACO3 + RO2XC = RO2XC + 0.5*MACO3 + 2*XC
1.0*K<BR11>
<R085>xMACO3 + MECO3 = MECO3 + MACO3
1.0*K<BR25>
<R086>xMACO3 + RCO3 = RCO3 + MACO3
1.0*K<BR25>
<R087>xMACO3 + BZCO3 = BZCO3 + MACO3
1.0*K<BR25>
<R088>xMACO3 + MACO3 = MACO3 + MACO3
1.0*K<BR25>
<R089>xTBUO + NO = NO + TBUO
1.0*K<BR07>
<R090>xTBUO + HO2 = HO2 + 4*XC
1.0*K<BR08>
<R091>xTBUO + NO3 = NO3 + TBUO
1.0*K<BR09>
<R092>xTBUO + MEO2 = MEO2 + 0.5*TBUO + 2*XC
1.0*K<BR10>
<R093>xTBUO + RO2C = RO2C + 0.5*TBUO + 2*XC
1.0*K<BR11>
<R094>xTBUO + RO2XC = RO2XC + 0.5*TBUO + 2*XC
1.0*K<BR11>
<R095>xTBUO + MECO3 = MECO3 + TBUO
1.0*K<BR25>
<R096>xTBUO + RCO3 = RCO3 + TBUO
1.0*K<BR25>
<R097>xTBUO + BZCO3 = BZCO3 + TBUO
1.0*K<BR25>
<R098>xTBUO + MACO3 = MACO3 + TBUO
1.0*K<BR25>
<R099>xCO + NO = NO + CO
1.0*K<BR07>
<R100>xCO + HO2 = HO2 + XC
1.0*K<BR08>
<R101>xCO + NO3 = NO3 + CO
1.0*K<BR09>
<R102>xCO + MEO2 = MEO2 + 0.5*CO + 0.5*XC
1.0*K<BR10>
<R103>xCO + RO2C = RO2C + 0.5*CO + 0.5*XC
1.0*K<BR11>
<R104>xCO + RO2XC = RO2XC + 0.5*CO + 0.5*XC
1.0*K<BR11>
Saprc07tic ae6i v5.1 mech.def - AMAD
https://intrawiki.epa.gov/amad/index.php/Saprc07tic_ae6i_v5.1_mech.def[12/1/2015 11:27:10 AM]
<R105>xCO + MECO3 = MECO3 + CO
1.0*K<BR25>
<R106>xCO + RCO3 = RCO3 + CO
1.0*K<BR25>
<R107>xCO + BZCO3 = BZCO3 + CO
1.0*K<BR25>
<R108>xCO + MACO3 = MACO3 + CO
1.0*K<BR25>
<BP01>HCHO = 2*HO2 + CO
1.0/<HCHOR_06>
<BP02> HCHO = CO 1.0/<HCHOM_06>
<BP03>HCHO + OH = HO2 + CO
5.40e-12*exp(135/T)
<BP07>HCHO + NO3 = HNO3 + HO2 + CO
2.00e-12*exp(-2431/T)
<BP08>CCHO + OH = MECO3
4.40e-12*exp(365/T)
<BP09>CCHO = CO + HO2 + MEO2
1.0/<CCHO_R>
<BP10>CCHO + NO3 = HNO3 + MECO3
1.40e-12*exp(-1860/T)
<BP11>
RCHO + OH = 0.965*RCO3 + 0.035*RO2C + 0.035*xHO2 + 0.035*xCO + 0.035*xCCHO + 0.035*yROOH
5.10e-12*exp(405/T)
<BP12>
RCHO = RO2C + xHO2 + yROOH + xCCHO + CO + HO2
1.0/<C2CHO>
<BP13>RCHO + NO3 = HNO3 + RCO3
1.40e-12*exp(-1601/T)
<BP14>ACETONE + OH = RO2C + xMECO3 + xHCHO + yROOH
4.56e-14*(T/300)(3.65)*exp(429/T)
<BP15>
ACETONE = 0.62*MECO3 + 1.38*MEO2 + 0.38*CO
5.00e-1/<ACET_06>
<BP16>
MEK + OH = 0.967*RO2C + 0.039*RO2XC + 0.039*zRNO3 + 0.376*xHO2 + 0.51*xMECO3 + 0.074*xRCO3 + 0.088*xHCHO + 0.504*xCCHO + 0.376*xRCHO + yROOH + 0.3*XC
1.30e-12*(T/300)(2.00)*exp(-25/T)
<BP17>MEK = MECO3 + RO2C + xHO2 + xCCHO + yROOH
1.75e-1/<MEK_06>
Saprc07tic ae6i v5.1 mech.def - AMAD
https://intrawiki.epa.gov/amad/index.php/Saprc07tic_ae6i_v5.1_mech.def[12/1/2015 11:27:10 AM]
<BP18>MEOH + OH = HCHO + HO2
2.85e-12*exp(-345/T)
<BP19>HCOOH + OH = HO2 + CO2
4.50e-13
<BP20>
CCOOH + OH = 0.509*MEO2 + 0.491*RO2C + 0.509*CO2 + 0.491*xHO2 + 0.491*xMGLY + 0.491*yROOH-0.491*XC
4.20e-14*exp(855/T)
<BP21>
RCOOH + OH = RO2C + xHO2 + 0.143*CO2 + 0.142*xCCHO + 0.4*xRCHO + 0.457*xBACL + yROOH-0.455*XC
1.20e-12
<BP22>COOH + OH = 0.3*HCHO + 0.3*OH + 0.7*MEO2
3.80e-12*exp(200/T)
<BP23>COOH = HCHO + HO2 + OH
1.0/<COOH>
<BP24>
ROOH + OH = 0.744*OH + 0.251*RO2C + 0.004*RO2XC + 0.004*zRNO3 + 0.744*RCHO + 0.239*xHO2 + 0.012*xOH + 0.012*xHCHO + 0.012*xCCHO + 0.205*xRCHO + 0.034*xPROD2 + 0.256*yROOH-0.115*XC
2.50e-11
<BP25>ROOH = RCHO + HO2 + OH
1.0/<COOH>
<BP26>
R6OOH + OH = 0.84*OH + 0.222*RO2C + 0.029*RO2XC + 0.029*zRNO3 + 0.84*PRD2 + 0.09*xHO2 + 0.041*xOH + 0.02*xCCHO + 0.075*xRCHO + 0.084*xPROD2 + 0.16*yROOH + 0.02*XC
5.60e-11
R6OOH = OH + 0.142*HO2 + 0.782*RO2C + 0.077*RO2XC + 0.077*zRNO3 +
Saprc07tic ae6i v5.1 mech.def - AMAD
https://intrawiki.epa.gov/amad/index.php/Saprc07tic_ae6i_v5.1_mech.def[12/1/2015 11:27:10 AM]
<BP27> 0.085*RCHO + 0.142*PRD2 + 0.782*xHO2 + 0.026*xCCHO + 0.058*xRCHO + 0.698*xPROD2 + 0.858*yR6OOH + 0.017*XC
1.0/<COOH>
<BP28>
RAOOH + OH = 0.139*OH + 0.148*HO2 + 0.589*RO2C + 0.124*RO2XC + 0.124*zRNO3 + 0.074*PRD2 + 0.147*MGLY + 0.139*IPRD + 0.565*xHO2 + 0.024*xOH + 0.448*xRCHO + 0.026*xGLY + 0.03*xMEK + 0.252*xMGLY + 0.073*xAFG1 + 0.073*xAFG2 + 0.713*yR6OOH + 2.674*XC
1.41e-10
<BP29>
RAOOH = OH + HO2 + 0.5*GLY + 0.5*MGLY + 0.5*AFG1 + 0.5*AFG2 + 0.5*XC
1.0/<COOH>
<BP30>GLY = 2*CO + 2*HO2
1.0/<GLY_07R>
<BP31> GLY = HCHO + CO 1.0/<GLY_07M>
<BP32>
GLY + OH = 0.70*HO2 + 1.40*CO + 0.3*HCOCO3
3.10e-12*exp(342.2/T) revised in v5.1 IUPAC (2008)
<BP33>
GLY + NO3 = HNO3 + 0.70*HO2 + 1.40*CO + 0.3*HCOCO3
2.80e-12*exp(-2390/T) evised in v5.1 IUPAC (2008)
<BP34>MGLY = HO2 + CO + MECO3
1.0/<MGLY_06>
<BP35>MGLY + OH = CO + MECO3
1.50e-11
<BP36>MGLY + NO3 = HNO3 + CO + MECO3
1.40e-12*exp(-1895/T)
<BP37> BACL = 2*MECO3 1.0/<BACL_07>
<BP38>
CRES + OH = 0.2*BZO + 0.8*RO2C + 0.8*xHO2 + 0.8*yR6OOH + 0.25*xMGLY +
1.70e-12*exp(950/T)
Saprc07tic ae6i v5.1 mech.def - AMAD
https://intrawiki.epa.gov/amad/index.php/Saprc07tic_ae6i_v5.1_mech.def[12/1/2015 11:27:10 AM]
5.05*XC
<BP39>CRES + NO3 = HNO3 + BZO + XC
1.40e-11
<BP40>NPHE + OH = BZO + XN
3.50e-12
<BP41>NPHE = HONO + 6*XC
1.50e-3/<NO2_06>
<BP42> NPHE = 6*XC + XN 1.50e-2/<NO2_06>
<BP43>BALD + OH = BZCO3
1.20e-11
<BP44> BALD = 7*XC 6.00e-2/<BALD_06>
<BP45>BALD + NO3 = HNO3 + BZCO3
1.34e-12*exp(-1860/T)
<BP46>
AFG1 + OH = 0.217*MACO3 + 0.723*RO2C + 0.06*RO2XC + 0.06*zRNO3 + 0.521*xHO2 + 0.201*xMECO3 + 0.334*xCO + 0.407*xRCHO + 0.129*xMEK + 0.107*xGLY + 0.267*xMGLY + 0.783*yR6OOH + 0.284*XC
7.40e-11
<BP47>
AFG1 + O3 = 0.826*OH + 0.522*HO2 + 0.652*RO2C + 0.522*CO + 0.174*CO2 + 0.432*GLY + 0.568*MGLY + 0.652*xRCO3 + 0.652*xHCHO + 0.652*yR6OOH-0.872*XC
9.66e-18
<BP48>
AFG1 = 1.023*HO2 + 0.173*MEO2 + 0.305*MECO3 + 0.5*MACO3 + 0.695*CO + 0.195*GLY + 0.305*MGLY + 0.217*XC
1.0/<AFG1>
<BP49>
AFG2 + OH = 0.217*MACO3 + 0.723*RO2C + 0.06*RO2XC + 0.06*zRNO3 + 0.521*xHO2 + 0.201*xMECO3 + 0.334*xCO + 0.407*xRCHO + 0.129*xMEK +
7.40e-11
Saprc07tic ae6i v5.1 mech.def - AMAD
https://intrawiki.epa.gov/amad/index.php/Saprc07tic_ae6i_v5.1_mech.def[12/1/2015 11:27:10 AM]
0.107*xGLY + 0.267*xMGLY + 0.783*yR6OOH + 0.284*XC
<BP50>
AFG2 + O3 = 0.826*OH + 0.522*HO2 + 0.652*RO2C + 0.522*CO + 0.174*CO2 + 0.432*GLY + 0.568*MGLY + 0.652*xRCO3 + 0.652*xHCHO + 0.652*yR6OOH-0.872*XC
9.66e-18
<BP51> AFG2 = PRD2-1*XC 1.0/<AFG1>
<BP52>
AFG3 + OH = 0.206*MACO3 + 0.733*RO2C + 0.117*RO2XC + 0.117*zRNO3 + 0.561*xHO2 + 0.117*xMECO3 + 0.114*xCO + 0.274*xGLY + 0.153*xMGLY + 0.019*xBACL + 0.195*xAFG1 + 0.195*xAFG2 + 0.231*xIPRD + 0.794*yR6OOH + 0.938*XC
9.35e-11
<BP53>
AFG3 + O3 = 0.471*OH + 0.554*HO2 + 0.013*MECO3 + 0.258*RO2C + 0.007*RO2XC + 0.007*zRNO3 + 0.58*CO + 0.19*CO2 + 0.366*GLY + 0.184*MGLY + 0.35*AFG1 + 0.35*AFG2 + 0.139*AFG3 + 0.003*MACR + 0.004*MVK + 0.003*IPRD + 0.095*xHO2 + 0.163*xRCO3 + 0.163*xHCHO + 0.095*xMGLY + 0.264*yR6OOH-0.575*XC
1.43e-17
MACR + O3 = 0.208*OH + 0.108*HO2 +
Saprc07tic ae6i v5.1 mech.def - AMAD
https://intrawiki.epa.gov/amad/index.php/Saprc07tic_ae6i_v5.1_mech.def[12/1/2015 11:27:10 AM]
<BP55>
0.1*RO2C + 0.45*CO + 0.117*CO2 + 0.1*HCHO + 0.9*MGLY + 0.333*HCOOH + 0.1*xRCO3 + 0.1*xHCHO + 0.1*yROOH-0.1*XC
1.40e-15*exp(-2100/T)
<BP57>MACR + O3P = RCHO + XC
6.34e-12
<BP60>
MVK + O3 = 0.164*OH + 0.064*HO2 + 0.05*RO2C + 0.05*xHO2 + 0.475*CO + 0.124*CO2 + 0.05*HCHO + 0.95*MGLY + 0.351*HCOOH + 0.05*xRCO3 + 0.05*xHCHO + 0.05*yROOH-0.05*XC
8.50e-16*exp(-1520/T)
<BP62>
MVK + O3P = 0.45*RCHO + 0.55*MEK + 0.45*XC
4.32e-12
<BP63>
MVK = 0.4*MEO2 + 0.6*CO + 0.6*PRD2 + 0.4*MACO3-2.2*XC
1.0/<MVK_06>
<BP64>
IPRD + OH = 0.289*MACO3 + 0.67*RO2C + 0.67*xHO2 + 0.041*RO2XC + 0.041*zRNO3 + 0.336*xCO + 0.055*xHCHO + 0.129*xHOCCHO + 0.013*xRCHO + 0.15*xMEK + 0.332*xPROD2 + 0.15*xGLY + 0.174*xMGLY + 0.711*yR6OOH-0.504*XC
6.19e-11
<BP65>
IPRD + O3 = 0.285*OH + 0.4*HO2 + 0.048*RO2C + 0.048*xRCO3 + 0.498*CO + 0.14*CO2 + 0.124*HCHO + 0.21*MEK + 0.023*GLY +
4.18e-18
Saprc07tic ae6i v5.1 mech.def - AMAD
https://intrawiki.epa.gov/amad/index.php/Saprc07tic_ae6i_v5.1_mech.def[12/1/2015 11:27:10 AM]
0.742*MGLY + 0.1*HCOOH + 0.372*RCOOH + 0.047*xHOCCHO + 0.001*xHCHO + 0.048*yR6OOH-0.329*XC
<BP66>
IPRD + NO3 = 0.15*MACO3 + 0.15*HNO3 + 0.799*RO2C + 0.799*xHO2 + 0.051*RO2XC + 0.051*zRNO3 + 0.572*xCO + 0.227*xHCHO + 0.218*xRCHO + 0.008*xMGLY + 0.572*xRNO3 + 0.85*yR6OOH + 0.278*XN-0.815*XC
1.00e-13
<BP67>
IPRD = 1.233*HO2 + 0.467*MECO3 + 0.3*RCO3 + 1.233*CO + 0.3*HCHO + 0.467*HOCCHO + 0.233*MEK-0.233*XC
1.0/<MACR_06>
<BP68>
PRD2 + OH = 0.472*HO2 + 0.379*xHO2 + 0.029*xMECO3 + 0.049*xRCO3 + 0.473*RO2C + 0.071*RO2XC + 0.071*zRNO3 + 0.002*HCHO + 0.211*xHCHO + 0.001*CCHO + 0.083*xCCHO + 0.143*RCHO + 0.402*xRCHO + 0.115*xMEK + 0.329*PRD2 + 0.007*xPROD2 + 0.528*yR6OOH + 0.877*XC
1.55e-11
<BP69>
PRD2 = 0.913*xHO2 + 0.4*MECO3 + 0.6*RCO3 + 1.59*RO2C + 0.087*RO2XC + 0.087*zRNO3 + 0.303*xHCHO + 0.163*xCCHO + 0.78*xRCHO + yR6OOH-0.091*XC
4.86e-3/<MEK_06>
RNO3 + OH =
Saprc07tic ae6i v5.1 mech.def - AMAD
https://intrawiki.epa.gov/amad/index.php/Saprc07tic_ae6i_v5.1_mech.def[12/1/2015 11:27:10 AM]
<BP70>
0.189*HO2 + 0.305*xHO2 + 0.019*NO2 + 0.313*xNO2 + 0.976*RO2C + 0.175*RO2XC + 0.175*zRNO3 + 0.011*xHCHO + 0.429*xCCHO + 0.001*RCHO + 0.036*xRCHO + 0.004*xACETONE + 0.01*MEK + 0.17*xMEK + 0.008*PRD2 + 0.031*xPROD2 + 0.189*RNO3 + 0.305*xRNO3 + 0.157*yROOH + 0.636*yR6OOH + 0.174*XN + 0.04*XC
7.20e-12
<BP71>
RNO3 = 0.344*HO2 + 0.554*xHO2 + NO2 + 0.721*RO2C + 0.102*RO2XC + 0.102*zRNO3 + 0.074*HCHO + 0.061*xHCHO + 0.214*CCHO + 0.23*xCCHO + 0.074*RCHO + 0.063*xRCHO + 0.008*xACETONE + 0.124*MEK + 0.083*xMEK + 0.19*PRD2 + 0.261*xPROD2 + 0.066*yROOH + 0.591*yR6OOH + 0.396*XC
1.0/<IC3ONO2>
<BP73>HOCCHO = CO + 2*HO2 + HCHO
1.0/<HOCCHO_IUPAC>
<BP74>HOCCHO + NO3 = HNO3 + MECO3
1.0*K<BP10>
<BP75>
ACROLEIN + OH = 0.25*xHO2 + 0.75*MACO3 + 0.25*RO2C + 0.167*xCO + 0.083*xHCHO + 0.167*xCCHO + 0.083*xGLY + 0.25*yROOH-0.75*XC
1.99e-11
ACROLEIN + O3 = 0.83*HO2 + 0.33*OH + 1.005*CO + (-2528/T)
Saprc07tic ae6i v5.1 mech.def - AMAD
https://intrawiki.epa.gov/amad/index.php/Saprc07tic_ae6i_v5.1_mech.def[12/1/2015 11:27:10 AM]
<BP76> 0.31*CO2 + 0.5*HCHO + 0.185*HCOOH + 0.5*GLY
1.40e-15*exp
<BP77>
ACROLEIN + NO3 = 0.031*xHO2 + 0.967*MACO3 + 0.031*RO2C + 0.002*RO2XC + 0.002*zRNO3 + 0.967*HNO3 + 0.031*xCO + 0.031*xRNO3 + 0.033*yROOH + 0.002*XN-1.097*XC
1.18e-15
<BP78>ACROLEIN + O3P = RCHO
2.37e-12
<BP79>
ACROLEIN = 1.066*HO2 + 0.178*OH + 0.234*MEO2 + 0.33*MACO3 + 1.188*CO + 0.102*CO2 + 0.34*HCHO + 0.05*CCOOH-0.284*XC
1.0/<ACRO_09>
<BP80>
CCOOOH + OH = 0.98*MECO3 + 0.02*RO2C + 0.02*CO2 + 0.02*xOH + 0.02*xHCHO + 0.02*yROOH
5.28e-12
<BP81>CCOOOH = MEO2 + CO2 + OH
1.0/<PAA>
<BP82>
RCOOOH + OH = 0.806*RCO3 + 0.194*RO2C + 0.194*yROOH + 0.11*CO2 + 0.11*xOH + 0.11*xCCHO + 0.084*xHO2 + 0.084*xRCHO
6.42e-12
<BP83>RCOOOH = xHO2 + xCCHO + yROOH + CO2 + OH
1.0/<PAA>
<BP84>HCOCO3 + NO = HO2 + CO + CO2 + NO2
1.0*K<BR31> new glyoxal product, added v5.1
IUPAC (2008)
<BP85>HCOCO3 + NO2 = HO2 + CO + CO2 + NO3
1.0*K<BR28> new glyoxal product, added v5.1
IUPAC (2008)
HCOCO3 + HO2 = 0.44*OH + 0.44*HO2 + new glyoxal
Saprc07tic ae6i v5.1 mech.def - AMAD
https://intrawiki.epa.gov/amad/index.php/Saprc07tic_ae6i_v5.1_mech.def[12/1/2015 11:27:10 AM]
<BP86> 0.44*CO + 0.44*CO2 + 0.56*GLY + 0.15*O3
1.0*K<BR22> product, added v5.1
IUPAC (2008)
<P001>xHCHO + NO = NO + HCHO
1.0*K<BR07>
<P002>xHCHO + HO2 = HO2 + XC
1.0*K<BR08>
<P003>xHCHO + NO3 = NO3 + HCHO
1.0*K<BR09>
<P004>xHCHO + MEO2 = MEO2 + 0.5*HCHO + 0.5*XC
1.0*K<BR10>
<P005>xHCHO + RO2C = RO2C + 0.5*HCHO + 0.5*XC
1.0*K<BR11>
<P006>xHCHO + RO2XC = RO2XC + 0.5*HCHO + 0.5*XC
1.0*K<BR11>
<P007>xHCHO + MECO3 = MECO3 + HCHO
1.0*K<BR25>
<P008>xHCHO + RCO3 = RCO3 + HCHO
1.0*K<BR25>
<P009>xHCHO + BZCO3 = BZCO3 + HCHO
1.0*K<BR25>
<P010>xHCHO + MACO3 = MACO3 + HCHO
1.0*K<BR25>
<P011>xCCHO + NO = NO + CCHO
1.0*K<BR07>
<P012>xCCHO + HO2 = HO2 + 2*XC
1.0*K<BR08>
<P013>xCCHO + NO3 = NO3 + CCHO
1.0*K<BR09>
<P014>xCCHO + MEO2 = MEO2 + 0.5*CCHO + XC
1.0*K<BR10>
<P015>xCCHO + RO2C = RO2C + 0.5*CCHO + XC
1.0*K<BR11>
<P016>xCCHO + RO2XC = RO2XC + 0.5*CCHO + XC
1.0*K<BR11>
<P017>xCCHO + MECO3 = MECO3 + CCHO
1.0*K<BR25>
<P018>xCCHO + RCO3 = RCO3 + CCHO
1.0*K<BR25>
<P019>xCCHO + BZCO3 = BZCO3 + CCHO
1.0*K<BR25>
<P020>xCCHO + MACO3 = MACO3 + CCHO
1.0*K<BR25>
<P021>xRCHO + NO = NO + RCHO
1.0*K<BR07>
<P022>xRCHO + HO2 = HO2 + 3*XC
1.0*K<BR08>
Saprc07tic ae6i v5.1 mech.def - AMAD
https://intrawiki.epa.gov/amad/index.php/Saprc07tic_ae6i_v5.1_mech.def[12/1/2015 11:27:10 AM]
<P023>xRCHO + NO3 = NO3 + RCHO
1.0*K<BR09>
<P024>xRCHO + MEO2 = MEO2 + 0.5*RCHO + 1.5*XC
1.0*K<BR10>
<P025>xRCHO + RO2C = RO2C + 0.5*RCHO + 1.5*XC
1.0*K<BR11>
<P026>xRCHO + RO2XC = RO2XC + 0.5*RCHO + 1.5*XC
1.0*K<BR11>
<P027>xRCHO + MECO3 = MECO3 + RCHO
1.0*K<BR25>
<P028>xRCHO + RCO3 = RCO3 + RCHO
1.0*K<BR25>
<P029>xRCHO + BZCO3 = BZCO3 + RCHO
1.0*K<BR25>
<P030>xRCHO + MACO3 = MACO3 + RCHO
1.0*K<BR25>
<P031>xACETONE + NO = NO + ACETONE
1.0*K<BR07>
<P032>xACETONE + HO2 = HO2 + 3*XC
1.0*K<BR08>
<P033>xACETONE + NO3 = NO3 + ACETONE
1.0*K<BR09>
<P034>
xACETONE + MEO2 = MEO2 + 0.5*ACETONE + 1.5*XC
1.0*K<BR10>
<P035>
xACETONE + RO2C = RO2C + 0.5*ACETONE + 1.5*XC
1.0*K<BR11>
<P036>
xACETONE + RO2XC = RO2XC + 0.5*ACETONE + 1.5*XC
1.0*K<BR11>
<P037>xACETONE + MECO3 = MECO3 + ACETONE
1.0*K<BR25>
<P038>xACETONE + RCO3 = RCO3 + ACETONE
1.0*K<BR25>
<P039>xACETONE + BZCO3 = BZCO3 + ACETONE
1.0*K<BR25>
<P040>xACETONE + MACO3 = MACO3 + ACETONE
1.0*K<BR25>
<P041>xMEK + NO = NO + MEK
1.0*K<BR07>
<P042>xMEK + HO2 = HO2 + 4*XC
1.0*K<BR08>
<P043>xMEK + NO3 = NO3 + MEK
1.0*K<BR09>
Saprc07tic ae6i v5.1 mech.def - AMAD
https://intrawiki.epa.gov/amad/index.php/Saprc07tic_ae6i_v5.1_mech.def[12/1/2015 11:27:10 AM]
<P044>xMEK + MEO2 = MEO2 + 0.5*MEK + 2*XC
1.0*K<BR10>
<P045>xMEK + RO2C = RO2C + 0.5*MEK + 2*XC
1.0*K<BR11>
<P046>xMEK + RO2XC = RO2XC + 0.5*MEK + 2*XC
1.0*K<BR11>
<P047>xMEK + MECO3 = MECO3 + MEK
1.0*K<BR25>
<P048>xMEK + RCO3 = RCO3 + MEK
1.0*K<BR25>
<P049>xMEK + BZCO3 = BZCO3 + MEK
1.0*K<BR25>
<P050>xMEK + MACO3 = MACO3 + MEK
1.0*K<BR25>
<P051>xPROD2 + NO = NO + PRD2
1.0*K<BR07>
<P052>xPROD2 + HO2 = HO2 + 6*XC
1.0*K<BR08>
<P053>xPROD2 + NO3 = NO3 + PRD2
1.0*K<BR09>
<P054>xPROD2 + MEO2 = MEO2 + 0.5*PRD2 + 3*XC
1.0*K<BR10>
<P055>xPROD2 + RO2C = RO2C + 0.5*PRD2 + 3*XC
1.0*K<BR11>
<P056>xPROD2 + RO2XC = RO2XC + 0.5*PRD2 + 3*XC
1.0*K<BR11>
<P057>xPROD2 + MECO3 = MECO3 + PRD2
1.0*K<BR25>
<P058>xPROD2 + RCO3 = RCO3 + PRD2
1.0*K<BR25>
<P059>xPROD2 + BZCO3 = BZCO3 + PRD2
1.0*K<BR25>
<P060>xPROD2 + MACO3 = MACO3 + PRD2
1.0*K<BR25>
<P061>xGLY + NO = NO + GLY
1.0*K<BR07>
<P062>xGLY + HO2 = HO2 + 2*XC
1.0*K<BR08>
<P063>xGLY + NO3 = NO3 + GLY
1.0*K<BR09>
<P064>xGLY + MEO2 = MEO2 + 0.5*GLY + XC
1.0*K<BR10>
<P065>xGLY + RO2C = RO2C + 0.5*GLY + XC
1.0*K<BR11>
<P066>xGLY + RO2XC = RO2XC + 0.5*GLY 1.0*K<BR11>
Saprc07tic ae6i v5.1 mech.def - AMAD
https://intrawiki.epa.gov/amad/index.php/Saprc07tic_ae6i_v5.1_mech.def[12/1/2015 11:27:10 AM]
+ XC
<P067>xGLY + MECO3 = MECO3 + GLY
1.0*K<BR25>
<P068>xGLY + RCO3 = RCO3 + GLY
1.0*K<BR25>
<P069>xGLY + BZCO3 = BZCO3 + GLY
1.0*K<BR25>
<P070>xGLY + MACO3 = MACO3 + GLY
1.0*K<BR25>
<P071>xMGLY + NO = NO + MGLY
1.0*K<BR07>
<P072>xMGLY + HO2 = HO2 + 3*XC
1.0*K<BR08>
<P073>xMGLY + NO3 = NO3 + MGLY
1.0*K<BR09>
<P074>xMGLY + MEO2 = MEO2 + 0.5*MGLY + 1.5*XC
1.0*K<BR10>
<P075>xMGLY + RO2C = RO2C + 0.5*MGLY + 1.5*XC
1.0*K<BR11>
<P076>xMGLY + RO2XC = RO2XC + 0.5*MGLY + 1.5*XC
1.0*K<BR11>
<P077>xMGLY + MECO3 = MECO3 + MGLY
1.0*K<BR25>
<P078>xMGLY + RCO3 = RCO3 + MGLY
1.0*K<BR25>
<P079>xMGLY + BZCO3 = BZCO3 + MGLY
1.0*K<BR25>
<P080>xMGLY + MACO3 = MACO3 + MGLY
1.0*K<BR25>
<P081>xBACL + NO = NO + BACL
1.0*K<BR07>
<P082>xBACL + HO2 = HO2 + 4*XC
1.0*K<BR08>
<P083>xBACL + NO3 = NO3 + BACL
1.0*K<BR09>
<P084>xBACL + MEO2 = MEO2 + 0.5*BACL + 2*XC
1.0*K<BR10>
<P085>xBACL + RO2C = RO2C + 0.5*BACL + 2*XC
1.0*K<BR11>
<P086>xBACL + RO2XC = RO2XC + 0.5*BACL + 2*XC
1.0*K<BR11>
<P087>xBACL + MECO3 = MECO3 + BACL
1.0*K<BR25>
<P088>xBACL + RCO3 = RCO3 + BACL
1.0*K<BR25>
<P089>xBACL + BZCO3 = BZCO3 + BACL
1.0*K<BR25>
xBACL + MACO3 =
Saprc07tic ae6i v5.1 mech.def - AMAD
https://intrawiki.epa.gov/amad/index.php/Saprc07tic_ae6i_v5.1_mech.def[12/1/2015 11:27:10 AM]
<P090> MACO3 + BACL
1.0*K<BR25>
<P091>xBALD + NO = NO + BALD
1.0*K<BR07>
<P092>xBALD + HO2 = HO2 + 7*XC
1.0*K<BR08>
<P093>xBALD + NO3 = NO3 + BALD
1.0*K<BR09>
<P094>xBALD + MEO2 = MEO2 + 0.5*BALD + 3.5*XC
1.0*K<BR10>
<P095>xBALD + RO2C = RO2C + 0.5*BALD + 3.5*XC
1.0*K<BR11>
<P096>xBALD + RO2XC = RO2XC + 0.5*BALD + 3.5*XC
1.0*K<BR11>
<P097>xBALD + MECO3 = MECO3 + BALD
1.0*K<BR25>
<P098>xBALD + RCO3 = RCO3 + BALD
1.0*K<BR25>
<P099>xBALD + BZCO3 = BZCO3 + BALD
1.0*K<BR25>
<P100>xBALD + MACO3 = MACO3 + BALD
1.0*K<BR25>
<P101>xAFG1 + NO = NO + AFG1
1.0*K<BR07>
<P102>xAFG1 + HO2 = HO2 + 5*XC
1.0*K<BR08>
<P103>xAFG1 + NO3 = NO3 + AFG1
1.0*K<BR09>
<P104>xAFG1 + MEO2 = MEO2 + 0.5*AFG1 + 2.5*XC
1.0*K<BR10>
<P105>xAFG1 + RO2C = RO2C + 0.5*AFG1 + 2.5*XC
1.0*K<BR11>
<P106>xAFG1 + RO2XC = RO2XC + 0.5*AFG1 + 2.5*XC
1.0*K<BR11>
<P107>xAFG1 + MECO3 = MECO3 + AFG1
1.0*K<BR25>
<P108>xAFG1 + RCO3 = RCO3 + AFG1
1.0*K<BR25>
<P109>xAFG1 + BZCO3 = BZCO3 + AFG1
1.0*K<BR25>
<P110>xAFG1 + MACO3 = MACO3 + AFG1
1.0*K<BR25>
<P111>xAFG2 + NO = NO + AFG2
1.0*K<BR07>
<P112>xAFG2 + HO2 = HO2 + 5*XC
1.0*K<BR08>
<P113>xAFG2 + NO3 = NO3 + AFG2
1.0*K<BR09>
Saprc07tic ae6i v5.1 mech.def - AMAD
https://intrawiki.epa.gov/amad/index.php/Saprc07tic_ae6i_v5.1_mech.def[12/1/2015 11:27:10 AM]
<P114>xAFG2 + MEO2 = MEO2 + 0.5*AFG2 + 2.5*XC
1.0*K<BR10>
<P115>xAFG2 + RO2C = RO2C + 0.5*AFG2 + 2.5*XC
1.0*K<BR11>
<P116>xAFG2 + RO2XC = RO2XC + 0.5*AFG2 + 2.5*XC
1.0*K<BR11>
<P117>xAFG2 + MECO3 = MECO3 + AFG2
1.0*K<BR25>
<P118>xAFG2 + RCO3 = RCO3 + AFG2
1.0*K<BR25>
<P119>xAFG2 + BZCO3 = BZCO3 + AFG2
1.0*K<BR25>
<P120>xAFG2 + MACO3 = MACO3 + AFG2
1.0*K<BR25>
<P121>xAFG3 + NO = NO + AFG3
1.0*K<BR07>
<P122>xAFG3 + HO2 = HO2 + 7*XC
1.0*K<BR08>
<P123>xAFG3 + NO3 = NO3 + AFG3
1.0*K<BR09>
<P124>xAFG3 + MEO2 = MEO2 + 0.5*AFG3 + 3.5*XC
1.0*K<BR10>
<P125>xAFG3 + RO2C = RO2C + 0.5*AFG3 + 3.5*XC
1.0*K<BR11>
<P126>xAFG3 + RO2XC = RO2XC + 0.5*AFG3 + 3.5*XC
1.0*K<BR11>
<P127>xAFG3 + MECO3 = MECO3 + AFG3
1.0*K<BR25>
<P128>xAFG3 + RCO3 = RCO3 + AFG3
1.0*K<BR25>
<P129>xAFG3 + BZCO3 = BZCO3 + AFG3
1.0*K<BR25>
<P130>xAFG3 + MACO3 = MACO3 + AFG3
1.0*K<BR25>
<P131>xMACR + NO = NO + MACR
1.0*K<BR07>
<P132>xMACR + HO2 = HO2 + 4*XC
1.0*K<BR08>
<P133>xMACR + NO3 = NO3 + MACR
1.0*K<BR09>
<P134>xMACR + MEO2 = MEO2 + 0.5*MACR + 2*XC
1.0*K<BR10>
<P135>xMACR + RO2C = RO2C + 0.5*MACR + 2*XC
1.0*K<BR11>
<P136>xMACR + RO2XC = RO2XC + 1.0*K<BR11>
Saprc07tic ae6i v5.1 mech.def - AMAD
https://intrawiki.epa.gov/amad/index.php/Saprc07tic_ae6i_v5.1_mech.def[12/1/2015 11:27:10 AM]
0.5*MACR + 2*XC
<P137>xMACR + MECO3 = MECO3 + MACR
1.0*K<BR25>
<P138>xMACR + RCO3 = RCO3 + MACR
1.0*K<BR25>
<P139>xMACR + BZCO3 = BZCO3 + MACR
1.0*K<BR25>
<P140>xMACR + MACO3 = MACO3 + MACR
1.0*K<BR25>
<P141>xMVK + NO = NO + MVK
1.0*K<BR07>
<P142>xMVK + HO2 = HO2 + 4*XC
1.0*K<BR08>
<P143>xMVK + NO3 = NO3 + MVK
1.0*K<BR09>
<P144>xMVK + MEO2 = MEO2 + 0.5*MVK + 2*XC
1.0*K<BR10>
<P145>xMVK + RO2C = RO2C + 0.5*MVK + 2*XC
1.0*K<BR11>
<P146>xMVK + RO2XC = RO2XC + 0.5*MVK + 2*XC
1.0*K<BR11>
<P147>xMVK + MECO3 = MECO3 + MVK
1.0*K<BR25>
<P148>xMVK + RCO3 = RCO3 + MVK
1.0*K<BR25>
<P149>xMVK + BZCO3 = BZCO3 + MVK
1.0*K<BR25>
<P150>xMVK + MACO3 = MACO3 + MVK
1.0*K<BR25>
<P151>xIPRD + NO = NO + IPRD
1.0*K<BR07>
<P152>xIPRD + HO2 = HO2 + 5*XC
1.0*K<BR08>
<P153>xIPRD + NO3 = NO3 + IPRD
1.0*K<BR09>
<P154>xIPRD + MEO2 = MEO2 + 0.5*IPRD + 2.5*XC
1.0*K<BR10>
<P155>xIPRD + RO2C = RO2C + 0.5*IPRD + 2.5*XC
1.0*K<BR11>
<P156>xIPRD + RO2XC = RO2XC + 0.5*IPRD + 2.5*XC
1.0*K<BR11>
<P157>xIPRD + MECO3 = MECO3 + IPRD
1.0*K<BR25>
<P158>xIPRD + RCO3 = RCO3 + IPRD
1.0*K<BR25>
<P159>xIPRD + BZCO3 = BZCO3 + IPRD
1.0*K<BR25>
xIPRD + MACO3 =
Saprc07tic ae6i v5.1 mech.def - AMAD
https://intrawiki.epa.gov/amad/index.php/Saprc07tic_ae6i_v5.1_mech.def[12/1/2015 11:27:10 AM]
<P160> MACO3 + IPRD
1.0*K<BR25>
<P161>xRNO3 + NO = NO + RNO3
1.0*K<BR07>
<P162>xRNO3 + HO2 = HO2 + 6*XC + XN
1.0*K<BR08>
<P163>xRNO3 + NO3 = NO3 + RNO3
1.0*K<BR09>
<P164>xRNO3 + MEO2 = MEO2 + 0.5*RNO3 + 0.5*XN + 3*XC
1.0*K<BR10>
<P165>xRNO3 + RO2C = RO2C + 0.5*RNO3 + 0.5*XN + 3*XC
1.0*K<BR11>
<P166>
xRNO3 + RO2XC = RO2XC + 0.5*RNO3 + 0.5*XN + 3*XC
1.0*K<BR11>
<P167>xRNO3 + MECO3 = MECO3 + RNO3
1.0*K<BR25>
<P168>xRNO3 + RCO3 = RCO3 + RNO3
1.0*K<BR25>
<P169>xRNO3 + BZCO3 = BZCO3 + RNO3
1.0*K<BR25>
<P170>xRNO3 + MACO3 = MACO3 + RNO3
1.0*K<BR25>
<PX161>xMTNO3 + NO = NO + MTNO3
1.0*K<BR07> following xRNO3 Pye 2015
<PX162>xMTNO3 + HO2 = HO2 + 6*XC + XN
2.65e-13*exp(1300/T) Rate constant from MCM for 10 C
Pye 2015
<PX163>xMTNO3 + NO3 = NO3 + MTNO3
1.0*K<BR09> Pye 2015
<PX164>
xMTNO3 + MEO2 = MEO2 + 0.5*MTNO3 + 0.5*XN + 3*XC
1.0*K<BR10> Pye 2015
<PX165>
xMTNO3 + RO2C = RO2C + 0.5*MTNO3 + 0.5*XN + 3*XC
1.0*K<BR11> Pye 2015
<PX166>
xMTNO3 + RO2XC = RO2XC + 0.5*MTNO3 + 0.5*XN + 3*XC
1.0*K<BR11> Pye 2015
<PX167>xMTNO3 + MECO3 = MECO3 + MTNO3
1.0*K<BR25> Pye 2015
<PX168>xMTNO3 + RCO3 = RCO3 + MTNO3
1.0*K<BR25> Pye 2015
<PX169>xMTNO3 + BZCO3 = BZCO3 + MTNO3
1.0*K<BR25> Pye 2015
<PX170>xMTNO3 + MACO3 = MACO3 + MTNO3
1.0*K<BR25> Pye 2015
<PX170b>xMTNO3 + IMACO3 = MACO3 + MTNO3
1.0*K<BR25> Lin 2013, Pye 2015
<P171> yROOH + NO = NO 1.0*K<BR07>
Saprc07tic ae6i v5.1 mech.def - AMAD
https://intrawiki.epa.gov/amad/index.php/Saprc07tic_ae6i_v5.1_mech.def[12/1/2015 11:27:10 AM]
<P172>yROOH + HO2 = HO2 + ROOH-3*XC
1.0*K<BR08>
<P173>yROOH + NO3 = NO3
1.0*K<BR09>
<P174>yROOH + MEO2 = MEO2 + 0.5*MEK-2*XC
1.0*K<BR10>
<P175>yROOH + RO2C = RO2C + 0.5*MEK-2*XC
1.0*K<BR11>
<P176>yROOH + RO2XC = RO2XC + 0.5*MEK-2*XC
1.0*K<BR11>
<P177>yROOH + MECO3 = MECO3
1.0*K<BR25>
<P178>yROOH + RCO3 = RCO3
1.0*K<BR25>
<P179>yROOH + BZCO3 = BZCO3
1.0*K<BR25>
<P180>yROOH + MACO3 = MACO3
1.0*K<BR25>
<P181> yR6OOH + NO = NO 1.0*K<BR07>
<P182>yR6OOH + HO2 = HO2 + R6OOH-6*XC
1.0*K<BR08>
<P183>yR6OOH + NO3 = NO3
1.0*K<BR09>
<P184>yR6OOH + MEO2 = MEO2 + 0.5*PRD2-3*XC
1.0*K<BR10>
<P185>yR6OOH + RO2C = RO2C + 0.5*PRD2-3*XC
1.0*K<BR11>
<P186>yR6OOH + RO2XC = RO2XC + 0.5*PRD2-3*XC
1.0*K<BR11>
<P187>yR6OOH + MECO3 = MECO3
1.0*K<BR25>
<P188>yR6OOH + RCO3 = RCO3
1.0*K<BR25>
<P189>yR6OOH + BZCO3 = BZCO3
1.0*K<BR25>
<P190>yR6OOH + MACO3 = MACO3
1.0*K<BR25>
<P191>yRAOOH + NO = NO
1.0*K<BR07>
<P192>yRAOOH + HO2 = HO2 + RAOOH-8*XC
1.0*K<BR08>
<P193>yRAOOH + NO3 = NO3
1.0*K<BR09>
<P194>yRAOOH + MEO2 = MEO2 + 0.5*PRD2-3*XC
1.0*K<BR10>
Saprc07tic ae6i v5.1 mech.def - AMAD
https://intrawiki.epa.gov/amad/index.php/Saprc07tic_ae6i_v5.1_mech.def[12/1/2015 11:27:10 AM]
<P195>yRAOOH + RO2C = RO2C + 0.5*PRD2-3*XC
1.0*K<BR11>
<P196>yRAOOH + RO2XC = RO2XC + 0.5*PRD2-3*XC
1.0*K<BR11>
<P197>yRAOOH + MECO3 = MECO3
1.0*K<BR25>
<P198>yRAOOH + RCO3 = RCO3
1.0*K<BR25>
<P199>yRAOOH + BZCO3 = BZCO3
1.0*K<BR25>
<P200>yRAOOH + MACO3 = MACO3
1.0*K<BR25>
<P201>zRNO3 + NO = NO + RNO3-1*XN
1.0*K<BR07>
<P202>zRNO3 + HO2 = HO2 + 6*XC
1.0*K<BR08>
<P203>zRNO3 + NO3 = NO3 + PRD2 + HO2
1.0*K<BR09>
<P204>zRNO3 + MEO2 = MEO2 + 0.5*PRD2 + 0.5*HO2 + 3*XC
1.0*K<BR10>
<P205>zRNO3 + RO2C = RO2C + 0.5*PRD2 + 0.5*HO2 + 3*XC
1.0*K<BR11>
<P206>zRNO3 + RO2XC = RO2XC + 0.5*PRD2 + 0.5*HO2 + 3*XC
1.0*K<BR11>
<P207>zRNO3 + MECO3 = MECO3 + PRD2 + HO2
1.0*K<BR25>
<P208>zRNO3 + RCO3 = RCO3 + PRD2 + HO2
1.0*K<BR25>
<P209>zRNO3 + BZCO3 = BZCO3 + PRD2 + HO2
1.0*K<BR25>
<P210>zRNO3 + MACO3 = MACO3 + PRD2 + HO2
1.0*K<BR25>
<PZ201>zMTNO3 + NO = NO + MTNO3-1*XN
1.0*K<BR07> following zRNO3 Pye 2015
<PZ202>zMTNO3 + HO2 = HO2 + 6*XC
2.65e-13*exp(1300/T) Rate constant from MCM for 10 C
Pye 2015
<PZ203>zMTNO3 + NO3 = NO3 + PRD2 + HO2
1.0*K<BR09> Pye 2015
<PZ204>zMTNO3 + MEO2 = MEO2 + 0.5*PRD2 + 0.5*HO2 + 3*XC
1.0*K<BR10> Pye 2015
<PZ205>zMTNO3 + RO2C = RO2C + 0.5*PRD2 + 0.5*HO2 + 3*XC
1.0*K<BR11> Pye 2015
zMTNO3 + RO2XC = RO2XC +
Saprc07tic ae6i v5.1 mech.def - AMAD
https://intrawiki.epa.gov/amad/index.php/Saprc07tic_ae6i_v5.1_mech.def[12/1/2015 11:27:10 AM]
<PZ206> 0.5*PRD2 + 0.5*HO2 + 3*XC
1.0*K<BR11> Pye 2015
<PZ207>zMTNO3 + MECO3 = MECO3 + PRD2 + HO2
1.0*K<BR25> Pye 2015
<PZ208>zMTNO3 + RCO3 = RCO3 + PRD2 + HO2
1.0*K<BR25> Pye 2015
<PZ209>zMTNO3 + BZCO3 = BZCO3 + PRD2 + HO2
1.0*K<BR25> Pye 2015
<PZ210>zMTNO3 + MACO3 = MACO3 + PRD2 + HO2
1.0*K<BR25> Pye 2015
<PZ210b>zMTNO3 + IMACO3 = IMACO3 + PRD2 + HO2
1.0*K<BR25> Lin 2013, Pye 2015
<P211>xHOCCHO + NO = NO + HOCCHO
1.0*K<BR07>
<P212>xHOCCHO + HO2 = HO2 + 2*XC
1.0*K<BR08>
<P213>xHOCCHO + NO3 = NO3 + HOCCHO
1.0*K<BR09>
<P214>xHOCCHO + MEO2 = MEO2 + 0.5*HOCCHO + XC
1.0*K<BR10>
<P215>xHOCCHO + RO2C = RO2C + 0.5*HOCCHO + XC
1.0*K<BR11>
<P216>xHOCCHO + RO2XC = RO2XC + 0.5*HOCCHO + XC
1.0*K<BR11>
<P217>xHOCCHO + MECO3 = MECO3 + HOCCHO
1.0*K<BR25>
<P218>xHOCCHO + RCO3 = RCO3 + HOCCHO
1.0*K<BR25>
<P219>xHOCCHO + BZCO3 = BZCO3 + HOCCHO
1.0*K<BR25>
<P220>xHOCCHO + MACO3 = MACO3 + HOCCHO
1.0*K<BR25>
<P221>xACROLEIN + NO = NO + ACROLEIN
1.0*K<BR07>
<P222>xACROLEIN + HO2 = HO2 + 3*XC
1.0*K<BR08>
<P223>xACROLEIN + NO3 = NO3 + ACROLEIN
1.0*K<BR09>
<P224>
xACROLEIN + MEO2 = MEO2 + 0.5*ACROLEIN + 1.5*XC
1.0*K<BR10>
Saprc07tic ae6i v5.1 mech.def - AMAD
https://intrawiki.epa.gov/amad/index.php/Saprc07tic_ae6i_v5.1_mech.def[12/1/2015 11:27:10 AM]
<P225>
xACROLEIN + RO2C = RO2C + 0.5*ACROLEIN + 1.5*XC
1.0*K<BR11>
<P226>
xACROLEIN + RO2XC = RO2XC + 0.5*ACROLEIN + 1.5*XC
1.0*K<BR11>
<P227>xACROLEIN + MECO3 = MECO3 + ACROLEIN
1.0*K<BR25>
<P228>xACROLEIN + RCO3 = RCO3 + ACROLEIN
1.0*K<BR25>
<P229>xACROLEIN + BZCO3 = BZCO3 + ACROLEIN
1.0*K<BR25>
<P230>xACROLEIN + MACO3 = MACO3 + ACROLEIN
1.0*K<BR25>
<BE01> CH4 + OH = MEO2 1.85e-12*exp(-1690/T)
<BE02>
ETHENE + OH = xHO2 + RO2C + 1.61*xHCHO + 0.195*xHOCCHO + yROOH
k0=1.00e-28*(T/300)(-4.50), kinf=8.80e-12*(T/300)(-0.85), F=0.60, n=1.0
<BE03>
ETHENE + O3 = 0.16*HO2 + 0.16*OH + 0.51*CO + 0.12*CO2 + HCHO + 0.37*HCOOH
9.14e-15*exp(-2580/T)
<BE04>
ETHENE + NO3 = xHO2 + RO2C + xRCHO + yROOH + XN-1*XC
3.30e-12*exp(-2880/T) corrected temperature power (set to zero)
<BE05>
ETHENE + O3P = 0.8*HO2 + 0.29*xHO2 + 0.51*MEO2 + 0.29*RO2C + 0.51*CO + 0.278*xCO + 0.278*xHCHO + 0.1*CCHO + 0.012*xGLY + 0.29*yROOH + 0.2*XC
1.07e-11*exp(-800/T)
<BT01>
PROPENE + OH = 0.984*xHO2 + 0.984*RO2C + 0.016*RO2XC + 0.016*zRNO3 + 0.984*xHCHO + 0.984*xCCHO + yROOH-0.048*XC
4.85e-12*exp(504/T)
PROPENE + O3 =
Saprc07tic ae6i v5.1 mech.def - AMAD
https://intrawiki.epa.gov/amad/index.php/Saprc07tic_ae6i_v5.1_mech.def[12/1/2015 11:27:10 AM]
<BT02>
0.165*HO2 + 0.35*OH + 0.355*MEO2 + 0.525*CO + 0.215*CO2 + 0.5*HCHO + 0.5*CCHO + 0.185*HCOOH + 0.075*CCOOH + 0.07*XC
5.51e-15*exp(-1878/T)
<BT03>
PROPENE + NO3 = 0.949*xHO2 + 0.949*RO2C + 0.051*RO2XC + 0.051*zRNO3 + yROOH + XN + 2.694*XC
4.59e-13*exp(-1156/T)
<BT04>PROPENE + O3P = 0.45*RCHO + 0.55*MEK-0.55*XC
1.02e-11*exp(-280/T)
<BT05>
BUTADIENE13 + OH = 0.951*xHO2 + 1.189*RO2C + 0.049*RO2XC + 0.049*zRNO3 + 0.708*xHCHO + 0.58*xACROLEIN + 0.471*xIPRD + yROOH-0.797*XC
1.48e-11*exp(448/T) Acrolein yield increased from 0.48 to 0.58
per Gookyoung Heo recommendation
<BT06>
BUTADIENE13 + O3 = 0.08*HO2 + 0.08*OH + 0.255*CO + 0.185*CO2 + 0.5*HCHO + 0.185*HCOOH + 0.5*ACROLEIN + 0.375*MVK + 0.125*PRD2-0.875*XC
1.34e-14*exp(-2283/T)
<BT07>
BUTADIENE13 + NO3 = 0.815*xHO2 + 0.12*xNO2 + 1.055*RO2C + 0.065*RO2XC + 0.065*zRNO3 + 0.115*xHCHO + 0.46*xMVK + 0.12*xIPRD + 0.355*xRNO3 + yROOH + 0.525*XN-1.075*XC
1.00e-13
BUTADIENE13 + O3P = 0.25*HO2 + 0.117*xHO2 + 0.118*xMACO3 + 0.235*RO2C + 0.015*RO2XC +
Saprc07tic ae6i v5.1 mech.def - AMAD
https://intrawiki.epa.gov/amad/index.php/Saprc07tic_ae6i_v5.1_mech.def[12/1/2015 11:27:10 AM]
<BT08> 0.015*zRNO3 + 0.115*xCO + 0.115*xACROLEIN + 0.001*xAFG1 + 0.001*xAFG2 + 0.75*PRD2 + 0.25*yROOH-1.532*XC
2.26e-11*exp(-40/T)
<BE07>
ISOPRENE + O3 = 0.066*HO2 + 0.266*OH + 0.192*xMACO3 + 0.192*RO2C + 0.008*RO2XC + 0.008*zRNO3 + 0.275*CO + 0.122*CO2 + 0.4*HCHO + 0.192*xHCHO + 0.204*HCOOH + 0.39*MACR + 0.16*MVK + 0.15*IPRD + 0.1*PRD2 + 0.2*yR6OOH-0.559*XC
7.86e-15*exp(-1912/T)
<BE09>
ISOPRENE + O3P = 0.25*MEO2 + 0.24*xMACO3 + 0.24*RO2C + 0.01*RO2XC + 0.01*zRNO3 + 0.24*xHCHO + 0.75*PRD2 + 0.25*yR6OOH-1.01*XC
3.50e-11
<BT09>
APIN + OH = 0.799*xHO2 + 0.004*xRCO3 + 1.042*RO2C + 0.197*RO2XC + 0.197*zRNO3 + 0.002*xCO + 0.022*xHCHO + 0.776*xRCHO + 0.034*xACETONE + 0.02*xMGLY + 0.023*xBACL + yR6OOH + TRPRXN + 6.2*XC
1.21e-11*exp(436/T)
APIN + O3 = 0.009*HO2 + 0.102*xHO2 + 0.728*OH + 0.001*xMECO3 + 0.297*xRCO3 + 1.511*RO2C + 0.337*RO2XC + 0.337*zRNO3 +
Saprc07tic ae6i v5.1 mech.def - AMAD
https://intrawiki.epa.gov/amad/index.php/Saprc07tic_ae6i_v5.1_mech.def[12/1/2015 11:27:10 AM]
<BT10>
0.029*CO + 0.051*xCO + 0.017*CO2 + 0.344*xHCHO + 0.24*xRCHO + 0.345*xACETONE + 0.008*MEK + 0.002*xGLY + 0.081*xBACL + 0.255*PRD2 + 0.737*yR6OOH + TRPRXN + 2.999*XC
5.00e-16*exp(-530/T)
<BT11>
APIN + NO3 = 0.056*xHO2 + 0.643*xNO2 + 0.007*xRCO3 + 1.05*RO2C + 0.293*RO2XC + 0.293*zRNO3 + 0.005*xCO + 0.007*xHCHO + 0.684*xRCHO + 0.069*xACETONE + 0.002*xMGLY + 0.056*xRNO3 + yR6OOH + 0.301*XN + 5.608*XC
1.19e-12*exp(490/T) no longer forms TRPRXN in v5.1
<BT12>APIN + O3P = PRD2 + TRPRXN + 4*XC
3.20e-11
<BE10>
ACETYLENE + OH = 0.3*HO2 + 0.7*OH + 0.3*CO + 0.3*HCOOH + 0.7*GLY
k0=5.50e-30, kinf=8.30e-13*(T/300)(-2.00), F=0.60, n=1.0
corrected temperature dependence (infinity rate has T dependence) in v5.1
<BE11>
ACETYLENE + O3 = 1.5*HO2 + 0.5*OH + 1.5*CO + 0.5*CO2
1.00e-14*exp(-4100/T)
<BE12>
BENZENE + OH = 0.57*HO2 + 0.29*xHO2 + 0.116*OH + 0.29*RO2C + 0.024*RO2XC + 0.024*zRNO3 + 0.29*xGLY + 0.57*CRES + 0.029*xAFG1 + 0.261*xAFG2 + 0.116*AFG3 + 0.314*yRAOOH + BENZRO2-0.976*XC
2.33e-12*exp(-193/T)
TOLUENE + OH = 0.181*HO2 + 0.454*xHO2 +
Saprc07tic ae6i v5.1 mech.def - AMAD
https://intrawiki.epa.gov/amad/index.php/Saprc07tic_ae6i_v5.1_mech.def[12/1/2015 11:27:10 AM]
<BT13>
0.312*OH + 0.454*RO2C + 0.054*RO2XC + 0.054*zRNO3 + 0.238*xGLY + 0.151*xMGLY + 0.181*CRES + 0.065*xBALD + 0.195*xAFG1 + 0.195*xAFG2 + 0.312*AFG3 + 0.073*yR6OOH + 0.435*yRAOOH + TOLRO2-0.109*XC
1.81e-12*exp(338/T)
<BT14>
MXYL + OH = 0.159*HO2 + 0.52*xHO2 + 0.239*OH + 0.52*RO2C + 0.082*RO2XC + 0.082*zRNO3 + 0.1*xGLY + 0.38*xMGLY + 0.159*CRES + 0.041*xBALD + 0.336*xAFG1 + 0.144*xAFG2 + 0.239*AFG3 + 0.047*yR6OOH + 0.555*yRAOOH + XYLRO2 + 0.695*XC
2.31e-11
<BT15>
OXYL + OH = 0.161*HO2 + 0.554*xHO2 + 0.198*OH + 0.554*RO2C + 0.087*RO2XC + 0.087*zRNO3 + 0.084*xGLY + 0.238*xMGLY + 0.185*xBACL + 0.161*CRES + 0.047*xBALD + 0.253*xAFG1 + 0.253*xAFG2 + 0.198*AFG3 + 0.055*yR6OOH + 0.586*yRAOOH + XYLRO2 + 0.484*XC
1.36e-11
PXYL + OH = 0.159*HO2 + 0.487*xHO2 + 0.278*OH + 0.487*RO2C + 0.076*RO2XC + 0.076*zRNO3 + 0.286*xGLY +
Saprc07tic ae6i v5.1 mech.def - AMAD
https://intrawiki.epa.gov/amad/index.php/Saprc07tic_ae6i_v5.1_mech.def[12/1/2015 11:27:10 AM]
<BT16> 0.112*xMGLY + 0.159*CRES + 0.088*xBALD + 0.045*xAFG1 + 0.067*xAFG2 + 0.278*AFG3 + 0.286*xAFG3 + 0.102*yR6OOH + 0.461*yRAOOH + XYLRO2 + 0.399*XC
1.43e-11
<BT17>
TMBENZ124 + OH = 0.022*HO2 + 0.627*xHO2 + 0.23*OH + 0.627*RO2C + 0.121*RO2XC + 0.121*zRNO3 + 0.074*xGLY + 0.405*xMGLY + 0.112*xBACL + 0.022*CRES + 0.036*xBALD + 0.088*xAFG1 + 0.352*xAFG2 + 0.23*AFG3 + 0.151*xAFG3 + 0.043*yR6OOH + 0.705*yRAOOH + XYLRO2 + 1.19*XC
3.25e-11
<BT18>
ETOH + OH = 0.95*HO2 + 0.05*xHO2 + 0.05*RO2C + 0.081*xHCHO + 0.95*CCHO + 0.01*xHOCCHO + 0.05*yROOH-0.001*XC
5.49e-13*(T/300)(2.00)*exp(530/T)
<BL01>ALK1 + OH = xHO2 + RO2C + xCCHO + yROOH
1.34e-12*(T/300)(2.00)*exp(-499/T)
<BL02>
ALK2 + OH = 0.965*xHO2 + 0.965*RO2C + 0.035*RO2XC + 0.035*zRNO3 + 0.261*xRCHO + 0.704*xACETONE + yROOH-0.105*XC
1.49e-12*(T/300)(2.00)*exp(-87/T)
<BL03>
ALK3 + OH = 0.695*xHO2 + 0.236*xTBUO + 1.253*RO2C + 0.07*RO2XC + 0.07*zRNO3 + 0.026*xHCHO + 0.445*xCCHO + 0.122*xRCHO +
1.51e-12*exp(126/T)
Saprc07tic ae6i v5.1 mech.def - AMAD
https://intrawiki.epa.gov/amad/index.php/Saprc07tic_ae6i_v5.1_mech.def[12/1/2015 11:27:10 AM]
0.024*xACETONE + 0.332*xMEK + 0.983*yROOH + 0.017*yR6OOH-0.046*XC
<BL04>
ALK4 + OH = 0.83*xHO2 + 0.01*xMEO2 + 0.011*xMECO3 + 1.763*RO2C + 0.149*RO2XC + 0.149*zRNO3 + 0.002*xCO + 0.029*xHCHO + 0.438*xCCHO + 0.236*xRCHO + 0.426*xACETONE + 0.106*xMEK + 0.146*xPROD2 + yR6OOH-0.119*XC
3.75e-12*exp(44/T)
<BL05>
ALK5 + OH = 0.647*xHO2 + 1.605*RO2C + 0.353*RO2XC + 0.353*zRNO3 + 0.04*xHCHO + 0.106*xCCHO + 0.209*xRCHO + 0.071*xACETONE + 0.086*xMEK + 0.407*xPROD2 + yR6OOH + 2.004*XC
2.70e-12*exp(374/T) no longer forms ALKRXN/ALK5RXN
<AALK>SOAALK + OH = OH + 0.47*ALKRXN
2.70e-12*exp(374/T)
0.47 accounts for the fact that not all SOAALK behaves like dodecane
Pye 2012
<BL06>
OLE1 + OH = 0.871*xHO2 + 0.001*xMEO2 + 1.202*RO2C + 0.128*RO2XC + 0.128*zRNO3 + 0.582*xHCHO + 0.01*xCCHO + 0.007*xHOCCHO + 0.666*xRCHO + 0.007*xACETONE + 0.036*xACROLEIN + 0.001*xMACR + 0.012*xMVK + 0.009*xIPRD + 0.168*xPROD2 + 0.169*yROOH + 0.831*yR6OOH + 0.383*XC
6.72e-12*exp(501/T)
OLE1 + O3 = 0.095*HO2 + 0.057*xHO2 +
Saprc07tic ae6i v5.1 mech.def - AMAD
https://intrawiki.epa.gov/amad/index.php/Saprc07tic_ae6i_v5.1_mech.def[12/1/2015 11:27:10 AM]
<BL07>
0.128*OH + 0.09*RO2C + 0.005*RO2XC + 0.005*zRNO3 + 0.303*CO + 0.088*CO2 + 0.5*HCHO + 0.011*xCCHO + 0.5*RCHO + 0.044*xRCHO + 0.003*xACETONE + 0.009*MEK + 0.185*HCOOH + 0.159*RCOOH + 0.268*PRD2 + 0.011*yROOH + 0.052*yR6OOH + 0.11*XC
3.19e-15*exp(-1701/T)
<BL08>
OLE1 + NO3 = 0.772*xHO2 + 1.463*RO2C + 0.228*RO2XC + 0.228*zRNO3 + 0.013*xCCHO + 0.003*xRCHO + 0.034*xACETONE + 0.774*xRNO3 + 0.169*yROOH + 0.831*yR6OOH + 0.226*XN-1.149*XC
5.37e-13*exp(-1047/T)
<BL09>
OLE1 + O3P = 0.45*RCHO + 0.39*MEK + 0.16*PRD2 + 1.13*XC
1.61e-11*exp(-326/T)
<BL10>
OLE2 + OH = 0.912*xHO2 + 0.953*RO2C + 0.088*RO2XC + 0.088*zRNO3 + 0.179*xHCHO + 0.835*xCCHO + 0.51*xRCHO + 0.144*xACETONE + 0.08*xMEK + 0.002*xMVK + 0.012*xIPRD + 0.023*xPROD2 + 0.319*yROOH + 0.681*yR6OOH + 0.135*XC
1.26e-11*exp(488/T)
OLE2 + O3 = 0.094*HO2 + 0.041*xHO2 + 0.443*OH + 0.307*MEO2 + 0.156*xMECO3 + 0.008*xRCO3 + 0.212*RO2C +
Saprc07tic ae6i v5.1 mech.def - AMAD
https://intrawiki.epa.gov/amad/index.php/Saprc07tic_ae6i_v5.1_mech.def[12/1/2015 11:27:10 AM]
<BL11>
0.003*RO2XC + 0.003*zRNO3 + 0.299*CO + 0.161*CO2 + 0.131*HCHO + 0.114*xHCHO + 0.453*CCHO + 0.071*xCCHO + 0.333*RCHO + 0.019*xRCHO + 0.051*ACETONE + 0.033*MEK + 0.001*xMEK + 0.024*HCOOH + 0.065*CCOOH + 0.235*RCOOH + 0.037*PRD2 + 0.073*yROOH + 0.136*yR6OOH + 0.16*XC
8.59e-15*exp(-1255/T)
<BL12>
OLE2 + NO3 = 0.4*xHO2 + 0.426*xNO2 + 0.035*xMEO2 + 1.193*RO2C + 0.14*RO2XC + 0.14*zRNO3 + 0.072*xHCHO + 0.579*xCCHO + 0.163*xRCHO + 0.116*xACETONE + 0.002*xMEK + 0.32*xRNO3 + 0.319*yROOH + 0.681*yR6OOH + 0.254*XN + 0.13*XC
2.31e-13*exp(382/T)
<BL13>
OLE2 + O3P = 0.079*RCHO + 0.751*MEK + 0.17*PRD2 + 0.739*XC
1.43e-11*exp(111/T)
<BL14>
ARO1 + OH = 0.123*HO2 + 0.566*xHO2 + 0.202*OH + 0.566*RO2C + 0.11*RO2XC + 0.11*zRNO3 + 0.158*xGLY + 0.1*xMGLY + 0.123*CRES + 0.072*xAFG1 + 0.185*xAFG2 + 0.202*AFG3 + 0.309*xPROD2 + 0.369*yR6OOH + TOLRO2 + 0.31*XC
7.84e-12
ARO2MN + OH =
Saprc07tic ae6i v5.1 mech.def - AMAD
https://intrawiki.epa.gov/amad/index.php/Saprc07tic_ae6i_v5.1_mech.def[12/1/2015 11:27:10 AM]
<BL15a>
0.077*HO2 + 0.617*xHO2 + 0.178*OH + 0.617*RO2C + 0.128*RO2XC + 0.128*zRNO3 + 0.088*xGLY + 0.312*xMGLY + 0.134*xBACL + 0.077*CRES + 0.026*xBALD + 0.221*xAFG1 + 0.247*xAFG2 + 0.178*AFG3 + 0.068*xAFG3 + 0.057*xPROD2 + 0.101*yR6OOH + XYLRO2 + 1.459*XC
3.09e-11 same products as ARO2
<BL15b>
NAPHTHAL + OH = 0.077*HO2 + 0.617*xHO2 + 0.178*OH + 0.617*RO2C + 0.128*RO2XC + 0.128*zRNO3 + 0.088*xGLY + 0.312*xMGLY + 0.134*xBACL + 0.077*CRES + 0.026*xBALD + 0.221*xAFG1 + 0.247*xAFG2 + 0.178*AFG3 + 0.068*xAFG3 + 0.057*xPROD2 + 0.101*yR6OOH + PAHRO2 + 1.459*XC
3.09e-11same products as ARO2, PAHRO2 tracks SOA
SOA: Pye 2012
<BL16>
TERP + OH = 0.734*xHO2 + 0.064*xRCO3 + 1.211*RO2C + 0.201*RO2XC + 0.201*zMTNO3 + 0.001*xCO + 0.411*xHCHO + 0.385*xRCHO + 0.037*xACETONE + 0.007*xMEK + 0.003*xMGLY + 0.009*xBACL + 0.003*xMVK + 0.002*xIPRD + 0.409*xPROD2 + yR6OOH + TRPRXN + 4.375*XC
2.27e-11*exp(435/T)
zRNO3 product replaced with zMTNO3 for SOA purposes
Pye 2015
TERP + O3 =
Saprc07tic ae6i v5.1 mech.def - AMAD
https://intrawiki.epa.gov/amad/index.php/Saprc07tic_ae6i_v5.1_mech.def[12/1/2015 11:27:10 AM]
<BL17>
0.078*HO2 + 0.046*xHO2 + 0.499*OH + 0.202*xMECO3 + 0.059*xRCO3 + 0.49*RO2C + 0.121*RO2XC + 0.121*zMTNO3 + 0.249*CO + 0.063*CO2 + 0.127*HCHO + 0.033*xHCHO + 0.208*xRCHO + 0.057*xACETONE + 0.002*MEK + 0.172*HCOOH + 0.068*RCOOH + 0.003*xMGLY + 0.039*xBACL + 0.002*xMACR + 0.001*xIPRD + 0.502*PRD2 + 0.428*yR6OOH + TRPRXN + 3.852*XC
8.28e-16*exp(-785/T)zRNO3 replaced with zMTNO3 for SOA purposes
Pye 2015
<BL18>TERP + NO3 = TERPNRO2
1.33e-12*exp(490/T) no longer forms TRPXN for SOA
Pye 2015
<BL18a>
TERPNRO2 + NO = 0.827*NO2 + 0.688*MTNO3 + 0.424*RO2C + 0.227*HO2 + 0.026*RCO3 + 0.012*CO + 0.023*HCHO + 0.002*HOCCHO + 0.403*RCHO + 0.239*ACETONE + 0.005*MACR + 0.001*MVK + 0.004*IPRD + 0.485*XN + 1.035*XC
1.0*K<BR07> Pye 2015
<BL18b>TERPNRO2 + HO2 = 1.0*MTNO3
2.65e-13*exp(1300/T) Pye 2015
<BL18c>
TERPNRO2 + NO3 = 1.531*NO2 + 0.422*MTNO3 + 0.786*RO2C + 0.420*HO2 + 0.048*RCO3 + 0.022*CO + 0.043*HCHO + 0.004*HOCCHO + 0.746*RCHO + 0.443*ACETONE + 0.009*MACR + 0.002*MVK + 0.007*IPRD +
1.0*K<BR09> Pye 2015
Saprc07tic ae6i v5.1 mech.def - AMAD
https://intrawiki.epa.gov/amad/index.php/Saprc07tic_ae6i_v5.1_mech.def[12/1/2015 11:27:10 AM]
0.047*XN + 1.917*XC
<BL18d>
TERPNRO2 + MEO2 = 0.266*NO2 + 0.711*MTNO3 + 0.393*RO2C + 0.710*HO2 + 0.024*RCO3 + 0.011*CO + 0.772*HCHO + 0.002*HOCCHO + 0.373*RCHO + 0.222*ACETONE + 0.005*MACR + 0.001*MVK + 0.004*IPRD + 0.024*XN + 0.959*XC + 0.250*MEOH
1.0*K<BR10> Pye 2015
<BL18e>
TERPNRO2 + RO2C = 0.266*NO2 + 0.711*MTNO3 + 0.393*RO2C + 0.210*HO2 + 0.024*RCO3 + 0.011*CO + 0.022*HCHO + 0.002*HOCCHO + 0.373*RCHO + 0.222*ACETONE + 0.005*MACR + 0.001*MVK + 0.004*IPRD + 0.024*XN + 0.959*XC
1.0*K<BR11> Pye 2015
<BL18f>
TERPNRO2 + RO2XC = 0.266*NO2 + 0.711*MTNO3 + 0.393*RO2C + 0.210*HO2 + 0.024*RCO3 + 0.011*CO + 0.022*HCHO + 0.002*HOCCHO + 0.373*RCHO + 0.222*ACETONE + 0.005*MACR + 0.001*MVK + 0.004*IPRD + 0.024*XN + 0.959*XC
1.0*K<BR11> Pye 2015
TERPNRO2 + MECO3 = 0.531*NO2 + 0.422*MTNO3 + 0.786*RO2C + 0.420*HO2 + 0.048*RCO3 +
Saprc07tic ae6i v5.1 mech.def - AMAD
https://intrawiki.epa.gov/amad/index.php/Saprc07tic_ae6i_v5.1_mech.def[12/1/2015 11:27:10 AM]
<BL18g>
0.022*CO + 0.043*HCHO + 0.004*HOCCHO + 0.746*RCHO + 0.443*ACETONE + 0.009*MACR + 0.002*MVK + 0.007*IPRD + 0.047*XN + 1.917*XC + MEO2 + CO2
1.0*K<BR25> Pye 2015
<BL18h>
TERPNRO2 + RCO3 = 0.531*NO2 + 0.422*MTNO3 + 1.786*RO2C + 0.420*HO2 + 0.048*RCO3 + 0.022*CO + 0.043*HCHO + 0.004*HOCCHO + 0.746*RCHO + 0.443*ACETONE + 0.009*MACR + 0.002*MVK + 0.007*IPRD + 0.047*XN + 1.917*XC + CO2 + xHO2 + xCCHO + yROOH
1.0*K<BR25> Pye 2015
<BL18i>
TERPNRO2 + BZCO3 = 0.531*NO2 + 0.422*MTNO3 + 1.786*RO2C + 0.420*HO2 + 0.048*RCO3 + 0.022*CO + 0.043*HCHO + 0.004*HOCCHO + 0.746*RCHO + 0.443*ACETONE + 0.009*MACR + 0.002*MVK + 0.007*IPRD + 0.047*XN + 1.917*XC + CO2 + BZO
1.0*K<BR25> Pye 2015
<BL19j>
TERPNRO2 + MACO3 = 1.0*CO2 + 1.0*HCHO + 1.0*MECO3 + 0.786*RO2C + 0.420*HO2 + 0.531*NO2 + 0.048*RCO3 + 0.022*CO + 0.043*HCHO + 0.004*HOCCHO + 0.746*RCHO +
1.0*K<BR25> Pye 2015
Saprc07tic ae6i v5.1 mech.def - AMAD
https://intrawiki.epa.gov/amad/index.php/Saprc07tic_ae6i_v5.1_mech.def[12/1/2015 11:27:10 AM]
0.443*ACETONE + 0.009*MACR + 0.002*MVK + 0.007*IPRD + 0.422*MTNO3 + 0.047*XN + 1.917*XC
<BL19k>
TERPNRO2 + IMACO3 = 1.0*CO2 + 1.0*HCHO + 1.0*MECO3 + 0.786*RO2C + 0.420*HO2 + 0.531*NO2 + 0.048*RCO3 + 0.022*CO + 0.043*HCHO + 0.004*HOCCHO + 0.746*RCHO + 0.443*ACETONE + 0.009*MACR + 0.002*MVK + 0.007*IPRD + 0.422*MTNO3 + 0.047*XN + 1.917*XC
1.0*K<BR25> Pye 2015
<BL19>
TERP + O3P = 0.237*RCHO + 0.763*PRD2 + TRPRXN + 4.711*XC
4.02e-11
<BT19>
SESQ + OH = 0.734*xHO2 + 0.064*xRCO3 + 1.211*RO2C + 0.201*RO2XC + 0.201*zRNO3 + 0.001*xCO + 0.411*xHCHO + 0.385*xRCHO + 0.037*xACETONE + 0.007*xMEK + 0.003*xMGLY + 0.009*xBACL + 0.003*xMVK + 0.002*xIPRD + 0.409*xPROD2 + yR6OOH + SESQRXN + 9.375*XC
1.0*K<BL16>
SESQ + O3 = 0.078*HO2 + 0.046*xHO2 + 0.499*OH + 0.202*xMECO3 + 0.059*xRCO3 + 0.49*RO2C + 0.121*RO2XC + 0.121*zRNO3 +
Saprc07tic ae6i v5.1 mech.def - AMAD
https://intrawiki.epa.gov/amad/index.php/Saprc07tic_ae6i_v5.1_mech.def[12/1/2015 11:27:10 AM]
<BT20>
0.249*CO + 0.063*CO2 + 0.127*HCHO + 0.033*xHCHO + 0.208*xRCHO + 0.057*xACETONE + 0.002*MEK + 0.172*HCOOH + 0.068*RCOOH + 0.003*xMGLY + 0.039*xBACL + 0.002*xMACR + 0.001*xIPRD + 0.502*PRD2 + 0.428*yR6OOH + SESQRXN + 8.852*XC
1.0*K<BL17>
<BT21>
SESQ + NO3 = 0.227*xHO2 + 0.287*xNO2 + 0.026*xRCO3 + 1.786*RO2C + 0.46*RO2XC + 0.46*zRNO3 + 0.012*xCO + 0.023*xHCHO + 0.002*xCCHO + 0.403*xRCHO + 0.239*xACETONE + 0.005*xMACR + 0.001*xMVK + 0.004*xIPRD + 0.228*xRNO3 + yR6OOH + SESQRXN + 0.485*XN + 8.785*XC
1.0*K<BL18>
<BT22>
SESQ + O3P = 0.237*RCHO + 0.763*PRD2 + SESQRXN + 9.711*XC
1.0*K<BL19>
<CI01> CL2 = 2*CL 1.0/<CL2>
<CI02>CL + NO + M = CLNO
7.60e-32*(T/300)(-1.80)
<CI03> CLNO = CL + NO 1.0/<CLNO_06>
<CI04> CL + NO2 = CLONO
k0=1.30e-30*(T/300)(-2.00), kinf=1.00e-10*(T/300)(-1.00), F=0.60, n=1.0
<CI05> CL + NO2 = CLNO2
k0=1.80e-31*(T/300)(-2.00), kinf=1.00e-10*(T/300)(-1.00), F=0.60, n=1.0
<CI06> CLONO = CL + NO2 1.0/<CLONO>
<CI07> CLNO2 = CL + NO2 1.0/<CLNO2>
<CI08> CL + HO2 = HCL 3.44e-11*(T/300)(-0.56)
Saprc07tic ae6i v5.1 mech.def - AMAD
https://intrawiki.epa.gov/amad/index.php/Saprc07tic_ae6i_v5.1_mech.def[12/1/2015 11:27:10 AM]
<CI09>CL + HO2 = CLO + OH
9.41e-12*(T/300)(2.10)
<CI10> CL + O3 = CLO 2.80e-11*exp(-250/T)
<CI11>CL + NO3 = CLO + NO2
2.40e-11
<CI12>CLO + NO = CL + NO2
6.20e-12*exp(295/T)
<CI13>CLO + NO2 = CLONO2
k0=1.80e-31*(T/300)(-3.40), kinf=1.50e-11*(T/300)(-1.90), F=0.60, n=1.0
<CI14>CLONO2 = CLO + NO2
1.0/<CLONO2_1>
<CI15>CLONO2 = CL + NO3
1.0/<CLONO2_2>
<CI16>CLONO2 = CLO + NO2
k0=4.48e-05*(T/300)(-1.00)*exp(-12530/T), kinf=3.71e15*(T/300)(3.50)*exp(-12530/T), F=0.60, n=1.0
<CI17>CL + CLONO2 = CL2 + NO3
6.20e-12*exp(145/T)
<CI18> CLO + HO2 = HOCL 2.20e-12*exp(340/T)
<CI19> HOCL = OH + CL 1.0/<HOCL_06>
<CI20>CLO + CLO = 0.29*CL2 + 1.42*CL
1.25e-11*exp(-1960/T)
<CI21> OH + HCL = CL 1.70e-12*exp(-230/T)
<CI22>CL + H2 = HCL + HO2
3.90e-11*exp(-2310/T)
<CP01>HCHO + CL = HCL + HO2 + CO
8.10e-11*exp(-30/T)
<CP02>CCHO + CL = HCL + MECO3
8.00e-11
<CP03>MEOH + CL = HCL + HCHO + HO2
5.50e-11
<CP04>
RCHO + CL = HCL + 0.9*RCO3 + 0.1*RO2C + 0.1*xCCHO + 0.1*xCO + 0.1*xHO2 + 0.1*yROOH
1.23e-10
<CP05>
ACETONE + CL = HCL + RO2C + xHCHO + xMECO3 + yROOH
7.70e-11*exp(-1000/T)
<CP06>
MEK + CL = HCL + 0.975*RO2C + 0.039*RO2XC + 0.039*zRNO3 + 0.84*xHO2 + 0.085*xMECO3 + 0.036*xRCO3 + 0.065*xHCHO +
3.60e-11
Saprc07tic ae6i v5.1 mech.def - AMAD
https://intrawiki.epa.gov/amad/index.php/Saprc07tic_ae6i_v5.1_mech.def[12/1/2015 11:27:10 AM]
0.07*xCCHO + 0.84*xRCHO + yROOH + 0.763*XC
<CP07>
RNO3 + CL = HCL + 0.038*NO2 + 0.055*HO2 + 1.282*RO2C + 0.202*RO2XC + 0.202*zRNO3 + 0.009*RCHO + 0.018*MEK + 0.012*PRD2 + 0.055*RNO3 + 0.159*xNO2 + 0.547*xHO2 + 0.045*xHCHO + 0.3*xCCHO + 0.02*xRCHO + 0.003*xACETONE + 0.041*xMEK + 0.046*xPROD2 + 0.547*xRNO3 + 0.908*yR6OOH + 0.201*XN-0.149*XC
1.92e-10
<CP08>
PRD2 + CL = HCL + 0.314*HO2 + 0.68*RO2C + 0.116*RO2XC + 0.116*zRNO3 + 0.198*RCHO + 0.116*PRD2 + 0.541*xHO2 + 0.007*xMECO3 + 0.022*xRCO3 + 0.237*xHCHO + 0.109*xCCHO + 0.591*xRCHO + 0.051*xMEK + 0.04*xPROD2 + 0.686*yR6OOH + 1.262*XC
2.00e-10
<CP09>
GLY + CL = HCL + 0.63*HO2 + 1.26*CO + 0.37*RCO3-0.37*XC
8.10e-11*exp(-30/T)
<CP10>MGLY + CL = HCL + CO + MECO3
8.00e-11
<CP11>CRES + CL = HCL + xHO2 + xBALD + yR6OOH
6.20e-11
<CP12>BALD + CL = HCL + BZCO3
8.00e-11
ROOH + CL = HCL + 0.414*OH + 0.588*RO2C + 0.414*RCHO + 0.104*xOH +
Saprc07tic ae6i v5.1 mech.def - AMAD
https://intrawiki.epa.gov/amad/index.php/Saprc07tic_ae6i_v5.1_mech.def[12/1/2015 11:27:10 AM]
<CP13> 0.482*xHO2 + 0.106*xHCHO + 0.104*xCCHO + 0.197*xRCHO + 0.285*xMEK + 0.586*yROOH-0.287*XC
1.66e-10
<CP14>
R6OOH + CL = HCL + 0.145*OH + 1.078*RO2C + 0.117*RO2XC + 0.117*zRNO3 + 0.145*PRD2 + 0.502*xOH + 0.237*xHO2 + 0.186*xCCHO + 0.676*xRCHO + 0.28*xPROD2 + 0.855*yR6OOH + 0.348*XC
3.00e-10
<CP15>
RAOOH + CL = 0.404*HCL + 0.139*OH + 0.148*HO2 + 0.589*RO2C + 0.124*RO2XC + 0.124*zRNO3 + 0.074*PRD2 + 0.147*MGLY + 0.139*IPRD + 0.565*xHO2 + 0.024*xOH + 0.448*xRCHO + 0.026*xGLY + 0.03*xMEK + 0.252*xMGLY + 0.073*xAFG1 + 0.073*xAFG2 + 0.713*yR6OOH + 2.674*XC
4.29e-10
<TP01>
ACROLEIN + CL = 0.484*xHO2 + 0.274*xCL + 0.216*MACO3 + 1.032*RO2C + 0.026*RO2XC + 0.026*zRNO3 + 0.216*HCL + 0.484*xCO + 0.274*xHCHO + 0.274*xGLY + 0.484*xCLCCHO + 0.784*yROOH-0.294*XC
2.94e-10
<CP17>
MVK + CL = 1.283*RO2C + 0.053*RO2XC + 0.053*zRNO3 + 0.322*xHO2 +
2.32e-10
Saprc07tic ae6i v5.1 mech.def - AMAD
https://intrawiki.epa.gov/amad/index.php/Saprc07tic_ae6i_v5.1_mech.def[12/1/2015 11:27:10 AM]
0.625*xMECO3 + 0.947*xCLCCHO + yROOH + 0.538*XC
<CP18>
IPRD + CL = 0.401*HCL + 0.084*HO2 + 0.154*MACO3 + 0.73*RO2C + 0.051*RO2XC + 0.051*zRNO3 + 0.042*AFG1 + 0.042*AFG2 + 0.712*xHO2 + 0.498*xCO + 0.195*xHCHO + 0.017*xMGLY + 0.009*xAFG1 + 0.009*xAFG2 + 0.115*xIPRD + 0.14*xCLCCHO + 0.42*xCLACET + 0.762*yR6OOH + 0.709*XC
4.12e-10
<CP19>CLCCHO = HO2 + CO + RO2C + xCL + xHCHO + yROOH
1.0/<CLCCHO>
<CP20>CLCCHO + OH = RCO3-1*XC
3.10e-12
<CP21>CLCCHO + CL = HCL + RCO3-1*XC
1.29e-11
<CP22>CLACET = MECO3 + RO2C + xCL + xHCHO + yROOH
5.00e-1/<CLACET>
<CP29>xCL + NO = NO + CL
1.0*K<BR07>
<CP30> xCL + HO2 = HO2 1.0*K<BR08>
<CP31>xCL + NO3 = NO3 + CL
1.0*K<BR09>
<CP32>xCL + MEO2 = MEO2 + 0.5*CL
1.0*K<BR10>
<CP33>xCL + RO2C = RO2C + 0.5*CL
1.0*K<BR11>
<CP34>xCL + RO2XC = RO2XC + 0.5*CL
1.0*K<BR11>
<CP35>xCL + MECO3 = MECO3 + CL
1.0*K<BR25>
<CP36>xCL + RCO3 = RCO3 + CL
1.0*K<BR25>
<CP37>xCL + BZCO3 = BZCO3 + CL
1.0*K<BR25>
<CP38>xCL + MACO3 = MACO3 + CL
1.0*K<BR25>
<CP39>xCLCCHO + NO = NO + CLCCHO
1.0*K<BR07>
<CP40>xCLCCHO + HO2 = HO2 + 2*XC
1.0*K<BR08>
Saprc07tic ae6i v5.1 mech.def - AMAD
https://intrawiki.epa.gov/amad/index.php/Saprc07tic_ae6i_v5.1_mech.def[12/1/2015 11:27:10 AM]
<CP41>xCLCCHO + NO3 = NO3 + CLCCHO
1.0*K<BR09>
<CP42>xCLCCHO + MEO2 = MEO2 + 0.5*CLCCHO + XC
1.0*K<BR10>
<CP43>xCLCCHO + RO2C = RO2C + 0.5*CLCCHO + XC
1.0*K<BR11>
<CP44>xCLCCHO + RO2XC = RO2XC + 0.5*CLCCHO + XC
1.0*K<BR11>
<CP45>xCLCCHO + MECO3 = MECO3 + CLCCHO
1.0*K<BR25>
<CP46>xCLCCHO + RCO3 = RCO3 + CLCCHO
1.0*K<BR25>
<CP47>xCLCCHO + BZCO3 = BZCO3 + CLCCHO
1.0*K<BR25>
<CP48>xCLCCHO + MACO3 = MACO3 + CLCCHO
1.0*K<BR25>
<CP49>xCLACET + NO = NO + CLACET
1.0*K<BR07>
<CP50>xCLACET + HO2 = HO2 + 3*XC
1.0*K<BR08>
<CP51>xCLACET + NO3 = NO3 + CLACET
1.0*K<BR09>
<CP52>
xCLACET + MEO2 = MEO2 + 0.5*CLACET + 1.5*XC
1.0*K<BR10>
<CP53>
xCLACET + RO2C = RO2C + 0.5*CLACET + 1.5*XC
1.0*K<BR11>
<CP54>
xCLACET + RO2XC = RO2XC + 0.5*CLACET + 1.5*XC
1.0*K<BR11>
<CP55>xCLACET + MECO3 = MECO3 + CLACET
1.0*K<BR25>
<CP56>xCLACET + RCO3 = RCO3 + CLACET
1.0*K<BR25>
<CP57>xCLACET + BZCO3 = BZCO3 + CLACET
1.0*K<BR25>
<CP58>xCLACET + MACO3 = MACO3 + CLACET
1.0*K<BR25>
<CE01>CH4 + CL = HCL + MEO2
7.30e-12*exp(-1280/T)
ETHENE + CL =k0=1.60e-29*(T/300)(-3.30), kinf=3.10e-10*
Saprc07tic ae6i v5.1 mech.def - AMAD
https://intrawiki.epa.gov/amad/index.php/Saprc07tic_ae6i_v5.1_mech.def[12/1/2015 11:27:10 AM]
<CE02> xHO2 + 2*RO2C + xHCHO + CLCHO (T/300)(-1.00), F=0.60,
n=1.0
<TE01>
PROPENE + CL = 0.124*HCL + 0.971*xHO2 + 0.971*RO2C + 0.029*RO2XC + 0.029*zRNO3 + 0.124*xACROLEIN + 0.306*xCLCCHO + 0.54*xCLACET + yROOH + 0.222*XC
2.67e-10
<TE02>
BUTADIENE13 + CL = 0.39*xHO2 + 0.541*xCL + 1.884*RO2C + 0.069*RO2XC + 0.069*zRNO3 + 0.863*xHCHO + 0.457*xACROLEIN + 0.473*xIPRD + yROOH-1.013*XC
4.90e-10
<CE03>
ISOPRENE + CL = 0.15*HCL + 0.738*xHO2 + 0.177*xCL + 1.168*RO2C + 0.085*RO2XC + 0.085*zRNO3 + 0.275*xHCHO + 0.177*xMVK + 0.671*xIPRD + 0.067*xCLCCHO + yR6OOH + 0.018*XC
4.80e-10
<TE03>
APIN + CL = 0.548*HCL + 0.252*xHO2 + 0.068*xCL + 0.034*xMECO3 + 0.05*xRCO3 + 0.016*xMACO3 + 2.258*RO2C + 0.582*RO2XC + 0.582*zRNO3 + 0.035*xCO + 0.158*xHCHO + 0.185*xRCHO + 0.274*xACETONE + 0.007*xGLY + 0.003*xBACL + 0.003*xMVK + 0.158*xIPRD + 0.006*xAFG1 + 0.006*xAFG2 + 0.001*xAFG3 + 0.109*xCLCCHO + yR6OOH +
5.46e-10
Saprc07tic ae6i v5.1 mech.def - AMAD
https://intrawiki.epa.gov/amad/index.php/Saprc07tic_ae6i_v5.1_mech.def[12/1/2015 11:27:10 AM]
3.543*XC
<CE04>ACETYLENE + CL = HO2 + CO + XC
k0=5.20e-30*(T/300)(-2.40), kinf=2.20e-10, F=0.60, n=1.0
<TE04>
TOLUENE + CL = 0.894*xHO2 + 0.894*RO2C + 0.106*RO2XC + 0.106*zRNO3 + 0.894*xBALD + 0.106*XC
6.20e-11
<TE05>
MXYL + CL = 0.864*xHO2 + 0.864*RO2C + 0.136*RO2XC + 0.136*zRNO3 + 0.864*xBALD + 1.136*XC
1.35e-10
<TE06>
OXYL + CL = 0.864*xHO2 + 0.864*RO2C + 0.136*RO2XC + 0.136*zRNO3 + 0.864*xBALD + 1.136*XC
1.40e-10
<TE07>
PXYL + CL = 0.864*xHO2 + 0.864*RO2C + 0.136*RO2XC + 0.136*zRNO3 + 0.864*xBALD + 1.136*XC
1.44e-10
<TE08>
TMBENZ124 + CL = 0.838*xHO2 + 0.838*RO2C + 0.162*RO2XC + 0.162*zRNO3 + 0.838*xBALD + 2.162*XC
2.42e-10
<TE09>
ETOH + CL = HCL + 0.688*HO2 + 0.312*xHO2 + 0.312*RO2C + 0.503*xHCHO + 0.688*CCHO + 0.061*xHOCCHO + 0.312*yROOH-0.001*XC
8.60e-11*exp(45/T)
<BC01>ALK1 + CL = HCL + xHO2 + RO2C + xCCHO + yROOH
8.30e-11*exp(-100/T)
<BC02>
ALK2 + CL = HCL + 0.97*xHO2 + 0.97*RO2C + 0.03*RO2XC + 0.03*zRNO3 + 0.482*xRCHO + 0.488*xACETONE +
1.20e-10*exp(40/T)
Saprc07tic ae6i v5.1 mech.def - AMAD
https://intrawiki.epa.gov/amad/index.php/Saprc07tic_ae6i_v5.1_mech.def[12/1/2015 11:27:10 AM]
yROOH-0.09*XC
<BC03>
ALK3 + CL = HCL + 0.835*xHO2 + 0.094*xTBUO + 1.361*RO2C + 0.07*RO2XC + 0.07*zRNO3 + 0.078*xHCHO + 0.34*xCCHO + 0.343*xRCHO + 0.075*xACETONE + 0.253*xMEK + 0.983*yROOH + 0.017*yR6OOH + 0.18*XC
1.86e-10
<BC04>
ALK4 + CL = HCL + 0.827*xHO2 + 0.003*xMEO2 + 0.004*xMECO3 + 1.737*RO2C + 0.165*RO2XC + 0.165*zRNO3 + 0.003*xCO + 0.034*xHCHO + 0.287*xCCHO + 0.412*xRCHO + 0.247*xACETONE + 0.076*xMEK + 0.13*xPROD2 + yR6OOH + 0.327*XC
2.63e-10
<BC05>
ALK5 + CL = HCL + 0.647*xHO2 + 1.541*RO2C + 0.352*RO2XC + 0.352*zRNO3 + 0.022*xHCHO + 0.08*xCCHO + 0.258*xRCHO + 0.044*xACETONE + 0.041*xMEK + 0.378*xPROD2 + yR6OOH + 2.368*XC
4.21e-10
<BC06>
OLE1 + CL = 0.384*HCL + 0.873*xHO2 + 1.608*RO2C + 0.127*RO2XC + 0.127*zRNO3 + 0.036*xHCHO + 0.206*xCCHO + 0.072*xRCHO + 0.215*xACROLEIN + 0.019*xMVK + 0.038*xIPRD + 0.192*xCLCCHO + 0.337*xCLACET + 0.169*yROOH +
3.92e-10
Saprc07tic ae6i v5.1 mech.def - AMAD
https://intrawiki.epa.gov/amad/index.php/Saprc07tic_ae6i_v5.1_mech.def[12/1/2015 11:27:10 AM]
0.831*yR6OOH + 1.268*XC
<BC07>
OLE2 + CL = 0.279*HCL + 0.45*xHO2 + 0.442*xCL + 0.001*xMEO2 + 1.492*RO2C + 0.106*RO2XC + 0.106*zRNO3 + 0.19*xHCHO + 0.383*xCCHO + 0.317*xRCHO + 0.086*xACETONE + 0.042*xMEK + 0.025*xMACR + 0.058*xMVK + 0.161*xIPRD + 0.013*xCLCCHO + 0.191*xCLACET + 0.319*yROOH + 0.681*yR6OOH + 0.294*XC
3.77e-10
<BC08>
ARO1 + CL = 0.84*xHO2 + 0.84*RO2C + 0.16*RO2XC + 0.16*zRNO3 + 0.84*xPROD2 + XC
2.16e-10
<BC09a>
ARO2MN + CL = 0.828*xHO2 + 0.828*RO2C + 0.172*RO2XC + 0.172*zRNO3 + 0.469*xBALD + 0.359*xPROD2 + 2.531*XC
2.66e-10 ARO2-->ARO2MN
<BC09b>
NAPHTHAL + CL = 0.828*xHO2 + 0.828*RO2C + 0.172*RO2XC + 0.172*zRNO3 + 0.469*xBALD + 0.359*xPROD2 + 2.531*XC
2.66e-10 behaves like ARO2
<BC10>
TERP + CL = 0.548*HCL + 0.252*xHO2 + 0.068*xCL + 0.034*xMECO3 + 0.05*xRCO3 + 0.016*xMACO3 + 2.258*RO2C + 0.582*RO2XC + 0.582*zRNO3 + 0.035*xCO + 0.158*xHCHO + 0.185*xRCHO + 0.274*xACETONE +
5.46e-10
Saprc07tic ae6i v5.1 mech.def - AMAD
https://intrawiki.epa.gov/amad/index.php/Saprc07tic_ae6i_v5.1_mech.def[12/1/2015 11:27:10 AM]
0.007*xGLY + 0.003*xBACL + 0.003*xMVK + 0.158*xIPRD + 0.006*xAFG1 + 0.006*xAFG2 + 0.001*xAFG3 + 0.109*xCLCCHO + yR6OOH + 3.543*XC
<BC11>
SESQ + CL = 0.252*xHO2 + 0.068*xCL + 0.034*xMECO3 + 0.05*xRCO3 + 0.016*xMACO3 + 2.258*RO2C + 0.582*RO2XC + 0.582*zRNO3 + 0.548*HCL + 0.035*xCO + 0.158*xHCHO + 0.185*xRCHO + 0.274*xACETONE + 0.007*xGLY + 0.003*xBACL + 0.003*xMVK + 0.158*xIPRD + 0.006*xAFG1 + 0.006*xAFG2 + 0.001*xAFG3 + 0.109*xCLCCHO + yR6OOH + 8.543*XC
1.0*K<BC10>
<AE51>BENZRO2 + NO = NO + BNZNRXN
1.0*K<BR07>
<AE52>BENZRO2 + HO2 = HO2 + BNZHRXN
1.0*K<BR08>
<AE53>XYLRO2 + NO = NO + XYLNRXN
1.0*K<BR07>
<AE54>XYLRO2 + HO2 = HO2 + XYLHRXN
1.0*K<BR08>
<AE55>TOLRO2 + NO = NO + TOLNRXN
1.0*K<BR07>
<AE56>TOLRO2 + HO2 = HO2 + TOLHRXN
1.0*K<BR08>
<AE57>PAHRO2 + NO = NO + PAHNRXN
1.0*K<BR07> High-NOx SOA Pye 2012
<AE58>PAHRO2 + HO2 = HO2 + PAHHRXN
1.0*K<BR08> Low-NOx SOA Pye 2012
<TR01> HCHO_PRIMARY = 1.0/<HCHOR_06>
<TR02> HCHO_PRIMARY = 1.0/<HCHOM_06>
<TR03>HCHO_PRIMARY + OH = OH
5.40e-12*exp(135/T)
<TR05>HCHO_PRIMARY + NO3 = NO3
2.00e-12*exp(-2431/T)
Saprc07tic ae6i v5.1 mech.def - AMAD
https://intrawiki.epa.gov/amad/index.php/Saprc07tic_ae6i_v5.1_mech.def[12/1/2015 11:27:10 AM]
<TR06>HCHO_PRIMARY + CL = CL
8.10e-11*exp(-30/T)
<TR07>CCHO_PRIMARY + OH = OH
4.40e-12*exp(365/T)
<TR08> CCHO_PRIMARY = 1.0/<CCHO_R>
<TR09>CCHO_PRIMARY + NO3 = NO3
1.40e-12*exp(-1860/T)
<TR10>CCHO_PRIMARY + CL = CL
8.00e-11
<TR11>ACRO_PRIMARY + OH = OH
1.99e-11
<TR12>ACRO_PRIMARY + O3 = O3
1.40e-15*exp(-2528/T)
<TR13>ACRO_PRIMARY + NO3 = NO3
1.18e-15
<TR14>ACRO_PRIMARY + O3P = O3P
2.37e-12
<TR15> ACRO_PRIMARY = 1.0/<ACRO_09>
<TR16>ACRO_PRIMARY + CL = CL
2.94e-10
<IS1>ISOPRENE + OH = ISOPO2 + ISOPRXN
2.54e-11*exp(410/T)
<IS2>
ISOPO2 + NO = 0.40*MVK + 0.26*MACR + 0.883*NO2 + 0.07*ISOPND + 0.047*ISOPNB + 0.66*HCHO + 0.10*HC5 + 0.043*ARO2MN + 0.08*DIBOO + 0.803*HO2
2.60e-12*exp(380/T) ARO2-->ARO2MN
<IS3>
ISOPO2 + HO2 = 0.880*ISOPOOH + 0.120*OH + 0.047*MACR + 0.073*MVK + 0.120*HO2 + 0.120*HCHO
2.06e-13*exp(1300/T)
<IS4>
ISOPO2 + MEO2 = 0.45*HO2 + 0.37*HCHO + 0.23*MVK + 0.15*MACR + 0.05*DIBOO + 0.06*HC5 + 0.02*ARO2MN + 0.5*PRD2 + 0.5*HCHO + 0.5*HO2 + 0.25*HCHO + 0.25*MEOH-0.62*XC
1.80e-12 ARO2-->ARO2MN
ISOPO2 + RO2C =
Saprc07tic ae6i v5.1 mech.def - AMAD
https://intrawiki.epa.gov/amad/index.php/Saprc07tic_ae6i_v5.1_mech.def[12/1/2015 11:27:10 AM]
<IS5>
0.45*HO2 + 0.37*HCHO + 0.23*MVK + 0.15*MACR + 0.05*DIBOO + 0.06*HC5 + 0.02*ARO2MN + 0.5*PRD2-0.62*XC
6.80e-13 ARO2-->ARO2MN
<IS6>
ISOPO2 + ISOPO2 = 0.91*HO2 + 0.75*HCHO + 0.45*MVK + 0.29*MACR + 0.09*DIBOO + 0.11*HC5 + 0.05*ARO2MN + PRD2-1.24*XC
2.30e-12 ARO2-->ARO2MN
<IS7>
ISOPO2 + MECO3 = MEO2 + CO2 + 0.91*HO2 + 0.75*HCHO + 0.45*MVK + 0.29*MACR + 0.09*DIBOO + 0.11*HC5 + 0.05*ARO2MN-0.16*XC
4.40e-13*exp(1070/T) ARO2-->ARO2MN
<IS107>ISOPO2 = HO2 + HPALD
4.07e8*exp(-7694/T)
<IS137>
HPALD = OH + HO2 + 0.5*HACET + 0.5*MGLY + 0.25*HOCCHO + 0.25*GLY + HCHO
1.0/<HPALD>
<IS138>HPALD + OH = OH + PRD2-XC
4.60e-11
<IS9>ISOPRENE + NO3 = NISOPO2
3.03e-12*exp(-448/T)
<IS10>
NISOPO2 + NO3 = 0.70*NIT1 + 0.035*MVK + 0.035*MACR + 1.3*NO2 + 0.80*HO2 + 0.070*HCHO + 0.23*HC5
2.30e-12
<IS11>
NISOPO2 + NO = 0.70*NIT1 + 0.035*MVK + 0.035*MACR + 1.3*NO2 + 0.80*HO2 + 0.070*HCHO + 0.23*HC5
2.60e-12*exp(380/T)
<IS12>NISOPO2 + HO2 = NISOPOOH
2.06e-13*exp(1300/T)
NISOPO2 + MEO2 = 0.35*NIT1 +
Saprc07tic ae6i v5.1 mech.def - AMAD
https://intrawiki.epa.gov/amad/index.php/Saprc07tic_ae6i_v5.1_mech.def[12/1/2015 11:27:10 AM]
<IS13>
0.0175*MVK + 0.0175*MACR + 0.15*NO2 + 0.40*HO2 + 0.035*HCHO + 0.115*HC5 + 0.25*NIT1 + 0.25*ISOPND + 0.5*HCHO + 0.5*HO2 + 0.25*HCHO + 0.25*MEOH
1.30e-12
<IS14>
NISOPO2 + RO2C = 0.35*NIT1 + 0.0175*MVK + 0.0175*MACR + 0.15*NO2 + 0.40*HO2 + 0.035*HCHO + 0.115*HC5 + 0.25*NIT1 + 0.25*ISOPND
6.04e-13
<IS140>
NISOPO2 + NISOPO2 = 0.70*NIT1 + 0.035*MVK + 0.035*MACR + 0.3*NO2 + 0.80*HO2 + 0.070*HCHO + 0.23*HC5 + 0.5*NIT1 + 0.5*ISOPND
1.20e-12
<IS15>
NISOPO2 + MECO3 = MEO2 + CO2 + 0.70*NIT1 + 0.035*MVK + 0.035*MACR + 0.3*NO2 + 0.80*HO2 + 0.070*HCHO + 0.23*HC5
4.40e-13*exp(1070/T)
<IS17> HC5 + OH = HC5OO 1.42e-11*exp(610/T)
<IS18>
HC5OO + NO = NO2 + 0.234*HOCCHO + 0.234*MGLY + 0.216*GLY + 0.216*HACET + 0.29*DHMOB + 0.17*RCOOH + 0.09*PRD2 + 0.09*CO + HO2 + 0.16*XC
2.60e-12*exp(380/T)
<IS19>HC5OO + HO2 = R6OOH-XC
2.06e-13*exp(1300/T)
HC5OO + MEO2 = 0.117*HOCCHO +
Saprc07tic ae6i v5.1 mech.def - AMAD
https://intrawiki.epa.gov/amad/index.php/Saprc07tic_ae6i_v5.1_mech.def[12/1/2015 11:27:10 AM]
<IS20>
0.117*MGLY + 0.108*GLY + 0.108*HACET + 0.145*DHMOB + 0.085*RCOOH + 0.045*PRD2 + 0.045*CO + 0.5*HO2 + 0.5*PRD2 + 0.25*HCHO + 0.25*MEOH + 0.5*HO2 + 0.5*HCHO-0.42*XC
2.00e-13
<IS21>
HC5OO + RO2C = 0.117*HOCCHO + 0.117*MGLY + 0.108*GLY + 0.108*HACET + 0.145*DHMOB + 0.085*RCOOH + 0.045*PRD2 + 0.045*CO + 0.5*HO2 + 0.5*PRD2-0.42*XC
3.50e-14
<IS22>
HC5OO + MECO3 = MEO2 + CO2 + 0.234*HOCCHO + 0.234*MGLY + 0.216*GLY + 0.216*HACET + 0.29*DHMOB + 0.17*RCOOH + 0.09*PRD2 + 0.09*CO + HO2 + 0.16*XC
4.40e-13*exp(1070/T)
<IS24>
HC5 + O3 = 0.50*MGLY + 0.35*GLY + 0.79*OH + 0.02*HCHO + 0.35*HOCCHO + 0.59*CO + 0.15*HACET + 0.13*RCOOH + 0.08*CO2 + 0.6*HO2 + 0.35*MECO3-0.13*XC
3.94-15*exp(-1520/T)
<IS25>ISOPND + OH = ISOPNOOD
1.20e-11*exp(652/T) rate constant updated
Lee 2014
<IS26>
ISOPNOOD + NO = 0.34*PRD2 + 0.15*PROPNN + 0.44*HACET + 0.07*MVKN + 0.13*ETHLN + 0.31*HCOOH + 0.31*NO3 + 0.72*HCHO +
2.40e-12*exp(360/T) rate constant updated
Lee 2014
Saprc07tic ae6i v5.1 mech.def - AMAD
https://intrawiki.epa.gov/amad/index.php/Saprc07tic_ae6i_v5.1_mech.def[12/1/2015 11:27:10 AM]
0.15*HOCCHO + 1.34*NO2 + 0.35*HO2-0.68*XC
<IS141>ISOPNOOD + HO2 = RNO3I-XC
2.06e-13*exp(1300/T)
<IS142>
ISOPNOOD + MEO2 = 0.17*PRD2 + 0.075*PROPNN + 0.22*HACET + 0.035*MVKN + 0.065*ETHLN + 0.155*HCOOH + 0.155*NO3 + 0.36*HCHO + 0.075*HOCCHO + 0.17*NO2 + 0.175*HO2 + 0.5*RNO3I + 0.25*HCHO + 0.25*MEOH + 0.5*HO2 + 0.5*HCHO-0.84*XC
2.00e-13
<IS143>
ISOPNOOD + RO2C = 0.17*PRD2 + 0.075*PROPNN + 0.22*HACET + 0.035*MVKN + 0.065*ETHLN + 0.155*HCOOH + 0.155*NO3 + 0.36*HCHO + 0.075*HOCCHO + 0.17*NO2 + 0.175*HO2 + 0.5*RNO3I-0.84*XC
3.50e-14
<IS144>
ISOPNOOD + MECO3 = MEO2 + CO2 + 0.34*PRD2 + 0.15*PROPNN + 0.44*HACET + 0.07*MVKN + 0.13*ETHLN + 0.31*HCOOH + 0.31*NO3 + 0.72*HCHO + 0.15*HOCCHO + 0.34*NO2 + 0.35*HO2-0.68*XC
4.40e-13*exp(1070/T)
<IS27>
ISOPND + O3 = 0.36*ETHLN + 0.29*PROPNN + 0.70*MGLY + 0.12*RCOOH + 0.39*HO2 + 0.038*HCHO + 0.029*CO + 0.73*OH + 0.017*CO2 + 0.36*NO2 +
2.90e-17
Saprc07tic ae6i v5.1 mech.def - AMAD
https://intrawiki.epa.gov/amad/index.php/Saprc07tic_ae6i_v5.1_mech.def[12/1/2015 11:27:10 AM]
0.16*HACET + 0.34*HOCCHO-0.26*XC
<IS28>ISOPNB + OH = ISOPNOOB
2.4e-12*exp(745/T) rate constant updated
Lee 2014
<IS29>
ISOPNOOB + NO = 0.6*HOCCHO + 0.6*HACET + 0.4*HCHO + 0.4*HO2 + 0.26*MACRN + 0.14*MVKN + 1.6*NO2
2.40e-12*exp(360/T) rate constant updated
Lee 2014
<IS145>ISOPNOOB + HO2 = RNO3I-XC
2.06e-13*exp(1300/T)
<IS146>
ISOPNOOB + MEO2 = 0.3*HOCCHO + 0.3*HACET + 0.2*HCHO + 0.2*HO2 + 0.13*MACRN + 0.07*MVKN + 0.3*NO2 + 0.5*RNO3I + 0.25*HCHO + 0.25*MEOH + 0.5*HO2 + 0.5*HCHO-0.5*XC
2.00e-13
<IS147>
ISOPNOOB + RO2C = 0.3*HOCCHO + 0.3*HACET + 0.2*HCHO + 0.2*HO2 + 0.13*MACRN + 0.07*MVKN + 0.3*NO2 + 0.5*RNO3I-0.5*XC
3.50e-14
<IS148>
ISOPNOOB + MECO3 = MEO2 + CO2 + 0.6*HOCCHO + 0.6*HACET + 0.4*HCHO + 0.4*HO2 + 0.26*MACRN + 0.14*MVKN + 0.6*NO2
4.40e-13*exp(1070/T)
<IS30>
ISOPNB + O3 = 0.12*MVKN + 0.32*MACRN + 0.34*OH + 0.08*HO2 + 0.26*CO + 0.07*CO2 + 0.16*HCOOH + 0.56*HCHO + 0.28*RNO3I + 0.04*HACET +
3.7e-19rate constant updated
Lee 2014
Saprc07tic ae6i v5.1 mech.def - AMAD
https://intrawiki.epa.gov/amad/index.php/Saprc07tic_ae6i_v5.1_mech.def[12/1/2015 11:27:10 AM]
0.28*NO2 + 0.24*BACL-0.57*XC
<IS31>
NIT1 + NO3 = 0.6*NIT1NO3OOA + 0.6*HNO3 + 0.4*NIT1NO3OOB
3.15e-13*exp(-448/T)
<IS32>
NIT1NO3OOA + NO3 = NO2 + PROPNN + CO + CO2 + HO2
4.00e-12PROPNNB-->PROPNN
Pye 2015
<IS34>NIT1NO3OOA + NO = NO2 + PROPNN + CO + CO2 + HO2
1.0*K<BR31>PROPNNB-->PROPNN
Pye 2015
<IS109>NIT1NO3OOA + NO2 = MAPAN + XN + XC
1.0*K<BR28>
<IS36>
NIT1NO3OOA + HO2 = 0.75*RCOOOH + 0.25*RCOOH + 0.25*O3 + XN + 2*XC
1.0*K<BR22>
<IS38>NIT1NO3OOA + RO2C = PROPNN + CO + CO2 + HO2
1.0*K<BR25> PROPNNB-->PROPNN
Pye 2015
<IS40>
NIT1NO3OOA + MEO2 = PROPNN + CO + CO2 + HO2 + HCHO + HO2
1.0*K<BR24> PROPNNB-->PROPNN
Pye 2015
<IS41>
NIT1NO3OOA + MECO3 = MEO2 + CO2 + PROPNN + CO + CO2 + HO2
1.0*K<BR27> PROPNNB-->PROPNN
Pye 2015
<IS33>NIT1NO3OOB + NO3 = ISOPNN + GLY + NO2
2.30e-12 PROPNN-->ISOPNN
modified by Pye 2015
<IS35>
NIT1NO3OOB + NO = 0.94*ISOPNN + 0.94*GLY + 0.94*NO2 + 0.06*RNO3I-0.06*XC + 0.13*XN
2.60e-12*exp(380/T) PROPNN-->ISOPNN
modified by Pye 2015
<IS37>NIT1NO3OOB + HO2 = RNO3I-XC + XN
2.06e-13*exp(1300/T)
<IS39>
NIT1NO3OOB + RO2C = 0.7*ISOPNN + 0.7*GLY + 0.3*RNO3I-0.3*XC + 0.3*XN
3.50e-14PROPNN-->ISOPNN
modified by Pye 2015
<IS43>
NIT1NO3OOB + MEO2 = 0.7*ISOPNN + 0.7*GLY + 0.3*RNO3I + 0.25*HCHO +
2.00e-13PROPNN-->ISOPNN
modified by Pye 2015
Saprc07tic ae6i v5.1 mech.def - AMAD
https://intrawiki.epa.gov/amad/index.php/Saprc07tic_ae6i_v5.1_mech.def[12/1/2015 11:27:10 AM]
0.25*MEOH + 0.5*HO2 + 0.5*HCHO-0.3*XC + 0.3*XN
<IS44>
NIT1NO3OOB + MECO3 = MEO2 + CO2 + ISOPNN + GLY
4.40e-13*exp(1070/T) PROPNN-->ISOPNN
modified by Pye 2015
<IS46>
NIT1 + O3 = 0.3*PROPNN + 0.45*CO + 0.15*OH + 0.45*HO2 + 0.15*CO2 + 0.7*GLY + 0.7*OH + 0.7*NO2 + 0.7*MGLY
4.15e-15*exp(-1520/T) PROPNNB-->PROPNN
Pye 2015
<IS47>NIT1 + OH = 0.345*NIT1NO3OOA + 0.655*NIT1OHOO
7.48e-12*exp(410/T)
<IS48>
NIT1OHOO + NO = 0.919*PROPNN + 0.919*GLY + 0.015*CO + 0.015*RNO3I + 0.934*NO2 + 0.934*HO2 + 0.066*RNO3I-0.096*XC + 0.066*XN
2.60e-12*exp(380/T) PROPNNB-->PROPNN
Pye 2015
<IS50>NIT1OHOO + HO2 = R6OOH + XN-XC
2.06e-13*exp(1300/T)
<IS51>
NIT1OHOO + RO2C = 0.689*PROPNN + 0.689*GLY + 0.011*CO + 0.011*RNO3I + 0.7*HO2 + 0.3*RNO3I-0.323*XC
3.50e-14 PROPNNB-->PROPNN
Pye 2015
<IS52>
NIT1OHOO + MEO2 = 0.689*PROPNN + 0.689*GLY + 0.011*CO + 0.011*RNO3I + 0.7*HO2 + 0.3*RNO3I + 0.25*HCHO + 0.25*MEOH + 0.50*HCHO + 0.50*HO2-0.323*XC
2.00e-13 PROPNNB-->PROPNN
Pye 2015
<IS53>
NIT1OHOO + MECO3 = MEO2 + CO2 + 0.984*PROPNN + 0.984*GLY + 0.016*CO + 0.016*RNO3I + HO2-0.033*XC
4.40e-13*exp(1070/T) PROPNNB-->PROPNN
Pye 2015
Saprc07tic ae6i v5.1 mech.def - AMAD
https://intrawiki.epa.gov/amad/index.php/Saprc07tic_ae6i_v5.1_mech.def[12/1/2015 11:27:10 AM]
<IS55>
DIBOO + NO = NO2 + HO2 + 0.52*HOCCHO + 0.52*MGLY + 0.48*GLY + 0.48*HACET
2.60e-12*exp(380/T)
<IS102>DIBOO + HO2 = R6OOH-XC
2.06e-13*exp(1300/T)
<IS103>
DIBOO + MEO2 = 0.5*HO2 + 0.26*HOCCHO + 0.26*MGLY + 0.24*GLY + 0.24*HACET + 0.5*PRD2 + 0.25*HCHO + 0.25*MEOH + 0.5*HCHO + 0.50*HO2-0.5*XC
2.00e-13
<IS104>
DIBOO + RO2C = 0.5*HO2 + 0.26*HOCCHO + 0.26*MGLY + 0.24*GLY + 0.24*HACET + 0.5*PRD2-0.5*XC
3.50e-14
<IS105>
DIBOO + MECO3 = HO2 + 0.52*HOCCHO + 0.52*MGLY + 0.48*GLY + 0.48*HACET + MEO2 + CO2
4.40e-13*exp(1070/T)
<IS56>MVK + OH = MVKOO
2.60e-12*exp(610/T)
<IS57>
MVKOO + NO = 0.625*HOCCHO + 0.625*MECO3 + 0.265*MGLY + 0.265*HCHO + 0.265*HO2 + 0.11*MVKN + 0.89*NO2
2.60e-12*exp(380/T)
<IS58>MVKOO + HO2 = ROOH + XC
1.82e-13*exp(1300/T)
<IS59>
MVKOO + MEO2 = 0.35*HOCCHO + 0.35*MECO3 + 0.15*MGLY + 0.15*HCHO + 0.15*HO2 + 0.5*MEK + 0.25*HCHO + 0.25*MEOH + 0.5*HCHO + 0.50*HO2
2.00e-13
MVKOO + RO2C = 0.35*HOCCHO +
Saprc07tic ae6i v5.1 mech.def - AMAD
https://intrawiki.epa.gov/amad/index.php/Saprc07tic_ae6i_v5.1_mech.def[12/1/2015 11:27:10 AM]
<IS60> 0.35*MECO3 + 0.15*MGLY + 0.15*HCHO + 0.15*HO2 + 0.5*MEK
3.50e-14
<IS61>
MVKOO + MECO3 = MEO2 + CO2 + 0.7*HOCCHO + 0.7*MECO3 + 0.3*MGLY + 0.3*HCHO + 0.3*HO2
4.40e-13*exp(1070/T)
<IS63>
MACROO + NO = 0.85*NO2 + 0.85*HO2 + 0.72*HACET + 0.72*CO + 0.13*HCHO + 0.13*MGLY + 0.15*MACRN
2.60e-12*exp(380/T)
<IS64>MACROO + HO2 = ROOH + XC
1.82e-13*exp(1300/T)
<IS65>
MACROO + MEO2 = 0.50*HO2 + 0.424*HACET + 0.424*CO + 0.076*HCHO + 0.076*MGLY + 0.5*PRD2 + 0.25*HCHO + 0.25*MEOH + 0.5*HCHO + 0.5*HO2-XC
2.00e-13
<IS66>
MACROO + RO2C = 0.50*HO2 + 0.424*HACET + 0.424*CO + 0.076*HCHO + 0.076*MGLY + 0.5*PRD2-XC
3.50e-14
<IS67>
MACROO + MECO3 = MEO2 + CO2 + HO2 + 0.15*MGLY + 0.85*HACET + 0.85*CO + 0.15*HCHO
4.40e-13*exp(1070/T)
<IS69>MACO3 + NO = NO2 + CO + CO2 + HCHO + MEO2
6.70e-12*exp(340/T)
<IS70>
MACO3 + HO2 = 0.3075*RCOOOH + 0.1025*RCOOH + 0.15*O3 + 0.44*OH + 0.44*HCHO + 0.44*MECO3 + 0.44*CO2
1.0*K<BR22>
revised acyl peroxy radical with HO2 by splitting organic into two parts
IUPAC (2009)
<IS71>MACO3 + NO3 = NO2 + CO + CO2 + 4.00e-12
Saprc07tic ae6i v5.1 mech.def - AMAD
https://intrawiki.epa.gov/amad/index.php/Saprc07tic_ae6i_v5.1_mech.def[12/1/2015 11:27:10 AM]
HCHO + MEO2
<IS72>
MACO3 + MEO2 = HCHO + HO2 + CO + CO2 + HCHO + MEO2
1.0*K<BR24>
<IS73>MACO3 + RO2C = CO + CO2 + HCHO + MEO2
1.0*K<BR25>
<IS74>MACO3 + RO2XC = CO + CO2 + HCHO + MEO2
1.0*K<BR25>
<IS75>
MACO3 + MECO3 = CO2 + MEO2 + CO + CO2 + HCHO + MEO2
1.0*K<BR27>
<IS76>
MACO3 + RCO3 = CO + CO2 + HCHO + MEO2 + RO2C + xHO2 + yROOH + xCCHO + CO2
1.0*K<BR27>
<IS77>
MACO3 + BZCO3 = CO + CO2 + HCHO + MEO2 + BZO + RO2C + CO2
1.0*K<BR27>
<IS78>MACO3 + MACO3 = 2*CO + 2*CO2 + 2*HCHO + 2*MEO2
1.0*K<BR27>
<IS108>MAPAN + OH = HACET + CO + NO2
2.90e-11
<IS79>
HOCCHO + OH = 0.75*HO2 + 0.25*OH + 0.13*GLY + 0.52*CO + 0.35*CO2 + 0.16*HCOOH + 0.71*HCHO
0.8e-11
<IS80>
HACET + OH = 0.75*MGLY + 0.825*HO2 + 0.125*HCOOH + 0.1*OH + 0.125*MEO2 + 0.20*CO2 + 0.05*CO + 0.125*CCOOH
2.15e-12*exp(305/T)
<IS81>HACET = HO2 + MECO3 + HCHO
1.75e-1/<MEK_06>
<IS82>ETHLN + OH = HCHO + CO2 + NO2
2.94e-12*exp(365/T)
<IS111>ETHLN = NO2 + HCHO + HO2 + CO
1.0/<NOA>
<IS83>PROPNN + OH = MGLY + NO2
4.0e-13
Saprc07tic ae6i v5.1 mech.def - AMAD
https://intrawiki.epa.gov/amad/index.php/Saprc07tic_ae6i_v5.1_mech.def[12/1/2015 11:27:10 AM]
<IS93>ISOPNN + OH = PROPNN + NO2
4.0e-13
following PROPNN, makes a single nitrate (PROPNN) instead of glyoxal since ISOPNN is dinitrate
Pye 2015
<IS97>PROPNN = MECO3 + HCHO + NO2
1.0/<NOA>
<IS98>ISOPNN = MECO3 + HCHO + 2*NO2
1.0/<IC3ONO2>
following PROPNN but making 2 NO2 since ISOPNN is dinitrate, also uses different photolysis rate
Pye 2015
<IS84>
MVKN + OH = 0.65*HCOOH + 0.65*MGLY + 0.35*HCHO + 0.35*PYRUACD + NO3
3.50e-12*exp(140/T)
<IS106>MVKN = MECO3 + NO2 + HOCCHO
1.0/<NOA>
<IS85>
MACRN + OH = 0.08*CCOOH + 0.08*HCHO + 0.08*NO3 + 0.07*HCOOH + 0.07*NO3 + 0.07*MGLY + 0.85*HACET + 0.85*NO2 + 0.93*CO2
1.28e-11*exp(405/T)
<IS110>MACRN = HACET + NO2 + CO + HO2
1.0/<C2CHO>
<IS86>
DHMOB + OH = 1.5*CO + 0.5*HO2 + 0.5*HACET + 0.5*PRD2-XC
1.00e-11
<IS87>PYRUACD = CCHO + CO2
1.0/<MGLY_06>
<IS88>ISOPOOH + OH = IEPOX + OH
1.9e-11*exp(390/T)
<IS89>
ISOPOOH + OH = 0.387*ISOPO2 + 0.613*HC5 + 0.613*OH
4.75e-12*exp(200/T)
<IS90>IEPOX + OH = IEPOXOO
5.78e-11*exp(-400/T)
<IS91>
IEPOXOO + HO2 = 0.725*HACET + 0.275*HOCCHO + 0.275*GLY + 0.275*MGLY + 1.125*OH + 0.825*HO2 + 0.200*CO2 +
2.06e-13*exp(1300/T)
Saprc07tic ae6i v5.1 mech.def - AMAD
https://intrawiki.epa.gov/amad/index.php/Saprc07tic_ae6i_v5.1_mech.def[12/1/2015 11:27:10 AM]
0.375*HCHO + 0.074*HCOOH + 0.251*CO
<IS96>
IEPOXOO + NO = 0.725*HACET + 0.275*HOCCHO + 0.275*GLY + 0.275*MGLY + 0.125*OH + 0.825*HO2 + 0.200*CO2 + 0.375*HCHO + 0.074*HCOOH + 0.251*CO + NO2
2.60e-12*exp(380/T)
<IS112>
IEPOXOO + MEO2 = 0.363*HACET + 0.138*HOCCHO + 0.138*GLY + 0.138*MGLY + 0.063*OH + 0.413*HO2 + 0.100*CO2 + 0.188*HCHO + 0.037*HCOOH + 0.126*CO + 0.5*PRD2 + 0.5*HCHO + 0.5*HO2 + 0.25*HCHO + 0.25*MEOH-0.5*XC
2.00e-13
<IS113>
IEPOXOO + RO2C = 0.363*HACET + 0.138*HOCCHO + 0.138*GLY + 0.138*MGLY + 0.063*OH + 0.413*HO2 + 0.100*CO2 + 0.188*HCHO + 0.037*HCOOH + 0.126*CO + 0.5*PRD2-0.5*XC
3.50e-14
<IS114>
IEPOXOO + MECO3 = 0.725*HACET + 0.275*HOCCHO + 0.275*GLY + 0.275*MGLY + 0.125*OH + 0.825*HO2 + 0.200*CO2 + 0.375*HCHO + 0.074*HCOOH + 0.251*CO + MEO2 + CO2
4.40e-13*exp(1070/T)
<IS92>
ISOPOOH = OH + 0.91*HO2 + 0.75*HCHO + 0.45*MVK + 0.29*MACR + 1.0/<COOH> ARO2-->ARO2MN
Saprc07tic ae6i v5.1 mech.def - AMAD
https://intrawiki.epa.gov/amad/index.php/Saprc07tic_ae6i_v5.1_mech.def[12/1/2015 11:27:10 AM]
0.09*DIBOO + 0.11*HC5 + 0.05*ARO2MN-0.16*XC
<IS94>RNO3I + OH = NO2 + HO2 + PRD2
8.00e-12
<IS99>NISOPOOH + OH = RNO3I + OH
5.00e-11
<IS139>NISOPOOH + OH = 0.3*NISOPO2 + 0.7*OH + 0.7*NIT1
0.38e-11*exp(200/T)
<IS00>MACR + OH = 0.53*MACROO + 0.47*IMACO3
8.00e-12*exp(380/T)
IMACO3 specifically from isoprene, yields adjusted
Crounse 2012, Lin 2013
<BP56>
MACR + NO3 = 0.5*IMACO3 + 0.5*RO2C + 0.5*HNO3 + 0.5*xHO2 + 0.5*xCO + 0.5*yROOH + 1.5*XC + 0.5*XN
1.50e-12*exp(-1815/T) Lin 2013
<BP58>
MACR = 0.33*OH + 0.67*HO2 + 0.34*MECO3 + 0.33*IMACO3 + 0.33*RO2C + 0.67*CO + 0.34*HCHO + 0.33*xMECO3 + 0.33*xHCHO + 0.33*yROOH
1.0/<MACR_06> Lin 2013
<CP16>
MACR + CL = 0.25*HCL + 0.165*IMACO3 + 0.802*RO2C + 0.033*RO2XC + 0.033*zRNO3 + 0.802*xHO2 + 0.541*xCO + 0.082*xIPRD + 0.18*xCLCCHO + 0.541*xCLACET + 0.835*yROOH + 0.208*XC
3.85e-10 Lin 2013
<IA69>IMACO3 + NO = NO2 + CO + CO2 + HCHO + MEO2
6.70e-12*exp(340/T) Lin 2013
<IA70>
IMACO3 + HO2 = 0.75*IMPAA + 0.25*RCOOH + 0.25*O3 + XC
1.0*K<BR22> Lin 2013
<IA71>IMACO3 + NO3 = NO2 + CO + CO2 + HCHO + MEO2
4.00e-12 Lin 2013
IMACO3 + MEO2 =
Saprc07tic ae6i v5.1 mech.def - AMAD
https://intrawiki.epa.gov/amad/index.php/Saprc07tic_ae6i_v5.1_mech.def[12/1/2015 11:27:10 AM]
<IA72> HCHO + HO2 + CO + CO2 + HCHO + MEO2
1.0*K<BR24> Lin 2013
<IA73>IMACO3 + RO2C = CO + CO2 + HCHO + MEO2
1.0*K<BR25> Lin 2013
<IA74>IMACO3 + RO2XC = CO + CO2 + HCHO + MEO2
1.0*K<BR25> Lin 2013
<IA75>
IMACO3 + MECO3 = CO2 + MEO2 + CO + CO2 + HCHO + MEO2
1.0*K<BR27>
<IA76>
IMACO3 + RCO3 = CO + CO2 + HCHO + MEO2 + RO2C + xHO2 + yROOH + xCCHO + CO2
1.0*K<BR27> Lin 2013
<IA77>
IMACO3 + BZCO3 = CO + CO2 + HCHO + MEO2 + BZO + RO2C + CO2
1.0*K<BR27> Lin 2013
<IA78>IMACO3 + MACO3 = 2*CO + 2*CO2 + 2*HCHO + 2*MEO2
1.0*K<BR27> Lin 2013
<IA79>IMACO3 + IMACO3 = 2*CO + 2*CO2 + 2*HCHO + 2*MEO2
1.0*K<BR27> Lin 2013
<IA80>MACROO = HACET + CO + OH 2.9e7*exp(-5297/T)
isomerization of MACR_OH-H addition (MACROO) species
Crounse 2012
<IA51>IMACO3 + NO2 = IMAPAN
1.0*K<BR28> MPAN from isoprene tracked as IMAPAN
Lin 2013
<IA52>IMAPAN = IMACO3 + NO2
1.60e16*exp(-13486/T) Lin 2013
<IA53>
IMAPAN = 0.6*IMACO3 + 0.6*NO2 + 0.4*CO2 + 0.4*HCHO + 0.4*MECO3 + 0.4*NO3
1.0/<PAN> Lin 2013
<IC01>xCO + IMACO3 = IMACO3 + CO
1.0*K<BR25> Lin 2013
<IC02>xTBUO + IMACO3 = IMACO3 + TBUO
1.0*K<BR25> Lin 2013
<IC03>xMACO3 + IMACO3 = IMACO3 + MACO3
1.0*K<BR25> Lin 2013
<IC04>xRCO3 + IMACO3 = IMACO3 + RCO3
1.0*K<BR25> Lin 2013
<IC05>xMECO3 + IMACO3 = IMACO3 + MECO3
1.0*K<BR25> Lin 2013
Saprc07tic ae6i v5.1 mech.def - AMAD
https://intrawiki.epa.gov/amad/index.php/Saprc07tic_ae6i_v5.1_mech.def[12/1/2015 11:27:10 AM]
<IC06>xMEO2 + IMACO3 = IMACO3 + MEO2
1.0*K<BR25> Lin 2013
<IC07>xNO2 + IMACO3 = IMACO3 + NO2
1.0*K<BR25> Lin 2013
<IC08>xOH + IMACO3 = IMACO3 + OH
1.0*K<BR25> Lin 2013
<IC09>xHO2 + IMACO3 = IMACO3 + HO2
1.0*K<BR25> Lin 2013
<IC10>xACROLEIN + IMACO3 = IMACO3 + ACROLEIN
1.0*K<BR25> Lin 2013
<IC11>xHOCCHO + IMACO3 = IMACO3 + HOCCHO
1.0*K<BR25> Lin 2013
<IC12>zRNO3 + IMACO3 = IMACO3 + PRD2 + HO2
1.0*K<BR25> Lin 2013
<IC13>yRAOOH + IMACO3 = IMACO3
1.0*K<BR25> Lin 2013
<IC14>yR6OOH + IMACO3 = IMACO3
1.0*K<BR25> Lin 2013
<IC15>yROOH + IMACO3 = IMACO3
1.0*K<BR25> Lin 2013
<IC16>xRNO3 + IMACO3 = IMACO3 + RNO3
1.0*K<BR25> Lin 2013
<IC17>xIPRD + IMACO3 = IMACO3 + IPRD
1.0*K<BR25> Lin 2013
<IC18>xMVK + IMACO3 = IMACO3 + MVK
1.0*K<BR25> Lin 2013
<IC19>xMACR + IMACO3 = IMACO3 + MACR
1.0*K<BR25> Lin 2013
<IC20>xAFG3 + IMACO3 = IMACO3 + AFG3
1.0*K<BR25> Lin 2013
<IC21>xAFG2 + IMACO3 = IMACO3 + AFG2
1.0*K<BR25> Lin 2013
<IC22>xAFG1 + IMACO3 = IMACO3 + AFG1
1.0*K<BR25> Lin 2013
<IC23>xBALD + IMACO3 = IMACO3 + BALD
1.0*K<BR25> Lin 2013
<IC24>xBACL + IMACO3 = IMACO3 + BACL
1.0*K<BR25> Lin 2013
<IC25>xMGLY + IMACO3 = IMACO3 + MGLY
1.0*K<BR25> Lin 2013
<IC26>xGLY + IMACO3 = IMACO3 + GLY
1.0*K<BR25> Lin 2013
<IC27>xPROD2 + IMACO3 = IMACO3 + PRD2
1.0*K<BR25> Lin 2013
<IC28>xMEK + IMACO3 = IMACO3 + MEK
1.0*K<BR25> Lin 2013
<IC29>xACETONE + IMACO3 = IMACO3 + ACETONE
1.0*K<BR25> Lin 2013
<IC30>xRCHO + IMACO3 = IMACO3 + RCHO
1.0*K<BR25> Lin 2013
Saprc07tic ae6i v5.1 mech.def - AMAD
https://intrawiki.epa.gov/amad/index.php/Saprc07tic_ae6i_v5.1_mech.def[12/1/2015 11:27:10 AM]
<IC31>xCCHO + IMACO3 = IMACO3 + CCHO
1.0*K<BR25> Lin 2013
<IC32>xHCHO + IMACO3 = IMACO3 + HCHO
1.0*K<BR25> Lin 2013
<IC33>xCL + IMACO3 = IMACO3 + CL
1.0*K<BR25> Lin 2013
<IC34>xCLACET + IMACO3 = IMACO3 + CLACET
1.0*K<BR25> Lin 2013
<IC35>xCLCCHO + IMACO3 = IMACO3 + CLCCHO
1.0*K<BR25> Lin 2013
<IA108>
IMAPAN + OH = 0.03*HACET + 0.03*CO + 0.81*NO3 + 0.21*IMAE + 0.57*IHMML + 0.19*PAN + 0.19*HCHO + 0.19*HO2
3.00e-11 Lin 2013
<IA90> IMAE + OH = 1.E-12 Lin 2013
<IA91> IHMML + OH = 4.4E-12 Lin 2013
<IA92>IMPAA + OH = 0.83*IMACO3 + 0.17*IHMML
1.66E-11 Lin 2013
<CP07mtp>
MTNO3 + CL = HCL + 0.038*NO2 + 0.055*HO2 + 1.282*RO2C + 0.202*RO2XC + 0.202*zMTNO3 + 0.009*RCHO + 0.018*MEK + 0.012*PRD2 + 0.055*MTNO3 + 0.159*xNO2 + 0.547*xHO2 + 0.045*xHCHO + 0.3*xCCHO + 0.02*xRCHO + 0.003*xACETONE + 0.041*xMEK + 0.046*xPROD2 + 0.547*xMTNO3 + 0.908*yR6OOH + 0.201*XN-0.149*XC
1.92e-10 Pye 2015
MTNO3 + OH = 0.189*HO2 + 0.305*xHO2 + 0.019*NO2 + 0.313*xNO2 + 0.976*RO2C + 0.175*RO2XC + 0.175*zMTNO3 + 0.011*xHCHO + 0.429*xCCHO +
Saprc07tic ae6i v5.1 mech.def - AMAD
https://intrawiki.epa.gov/amad/index.php/Saprc07tic_ae6i_v5.1_mech.def[12/1/2015 11:27:10 AM]
<BP70mtp> 0.001*RCHO + 0.036*xRCHO + 0.004*xACETONE + 0.01*MEK + 0.17*xMEK + 0.008*PRD2 + 0.031*xPROD2 + 0.189*MTNO3 + 0.305*xMTNO3 + 0.157*yROOH + 0.636*yR6OOH + 0.174*XN + 0.04*XC
7.20e-12 slow Pye 2015
<BP71mtp>
MTNO3 = 0.344*HO2 + 0.554*xHO2 + NO2 + 0.721*RO2C + 0.102*RO2XC + 0.102*zMTNO3 + 0.074*HCHO + 0.061*xHCHO + 0.214*CCHO + 0.23*xCCHO + 0.074*RCHO + 0.063*xRCHO + 0.008*xACETONE + 0.124*MEK + 0.083*xMEK + 0.19*PRD2 + 0.261*xPROD2 + 0.066*yROOH + 0.591*yR6OOH + 0.396*XC
1.0/<IC3ONO2> slow photolysis (timescale of day)
Pye 2015
<HET_N2O5> N2O5 = 2.0*HNO3 1.0~<HETERO_N2O5IJ>
<HET_N02>NO2 = 0.5*HONO + 0.5*HNO3
1.0~<HETERO_NO2>
<HET_N2O5IJ>N2O5 = HNO3 + H2NO3PIJ
1.0~<HETERO_N2O5IJ> Sarwar 2014
<HET_N2O5K>N2O5 = HNO3 + H2NO3PK
1.0~<HETERO_N2O5K> Sarwar 2014
<HET_H2NO3PIJA> H2NO3PIJ = HNO31.0~<HETERO_H2NO3PAIJ>
Sarwar 2014
<HET_H2NO3PKA> H2NO3PK = HNO31.0~<HETERO_H2NO3PAK>
Sarwar 2014
<HET_H2NO3PIB>H2NO3PIJ + ACLI = CLNO2
1.0~<HETERO_H2NO3PBIJ>
Sarwar 2014
<HET_H2NO3PJB>H2NO3PIJ + ACLJ = CLNO2
1.0~<HETERO_H2NO3PBIJ>
Sarwar 2014
<HET_H2NO3PKB>H2NO3PK + ACLK = CLNO2
1.0~<HETERO_H2NO3PBK>
Sarwar 2014
<HAL_Ozone> O3 =min(1.0E-40*exp(78.4256*P)+4.0582E-9*exp(5.8212*P), 2.4E-06)
Set to zero if sun is below the horizon and if surface does not include sea or surf zones; P equals air pressure
CMAQv5.1_Halogen_chemistry
Saprc07tic ae6i v5.1 mech.def - AMAD
https://intrawiki.epa.gov/amad/index.php/Saprc07tic_ae6i_v5.1_mech.def[12/1/2015 11:27:10 AM]
in atmospheres
<HET_IEPOX> IEPOX = IEPOXP 1.0~<HETERO_IEPOX> Pye 2013
<HET_IMAE> IMAE = IMAEP 1.0~<HETERO_IMAE> Pye 2013
<HET_IHMML> IHMML = IHMMLP 1.0~<HETERO_IMAE> Pye 2013
<HET_TETROL> IEPOXP = AIETETJ 1.0~<HETERO_TETROL> tetrol Pye 2013
<HET_IEPOXOS> IEPOXP = AIEOSJ1.0~<HETERO_IEPOXOS>
iepox-organosulfate
Pye 2013
<HET_DIM1>IEPOXP + AIETETJ = ADIMJ
1.0~<HETERO_TETROLDIM>
dimer Pye 2013
<HET_DIM2>IEPOXP + AIEOSJ = ADIMJ
1.0~<HETERO_IEPOXOSDI>
dimer Pye 2013
<HET_2MG1> IMAEP = AIMGAJ 1.0~<HETERO_2MG> 2-MG Pye 2013
<HET_IMAEOS1> IMAEP = AIMOSJ 1.0~<HETERO_IMAEOS> organosulfate Pye 2013
<HET_2MG2> IHMMLP = AIMGAJ 1.0~<HETERO_2MG> 2-MG Pye 2013
<HET_IMAEOS2> IHMMLP = AIMOSJ 1.0~<HETERO_IMAEOS> organosulfate Pye 2013
<HET_NO3> NO3 = HNO3 1.0~<HETERO_NO3>
low range of reactive uptake values from Mao et al., gamma = 1e-4
Pye 2015
<OLIG_ALK1AALk1J = 1.7143*AOLGAJ
9.48816E-6
oligomerization reaction, product coefficient ensures carbon balance
Pye 2012
<OLIG_ALK2AALk2J = 1.7143*AOLGAJ
9.48816E-6
oligomerization reaction, product coefficient ensures carbon balance
Pye 2012
<OLIG_XYLENE1>AXYL1J = 1.1428*AOLGAJ
9.48816E-6
oligomerization reaction, product coefficient ensures carbon balance
<OLIG_XYLENE2>AXYL2J = 1.1428*AOLGAJ
9.48816E-6
oligomerization reaction, product coefficient ensures carbon balance
<OLIG_TOLUENE1>ATOL1J = 1.0000*AOLGAJ
9.48816E-6
oligomerization reaction, product coefficient ensures carbon balance
<OLIG_TOLUENE2>ATOL2J = 1.0000*AOLGAJ
9.48816E-6
oligomerization reaction, product coefficient ensures carbon balance
<OLIG_BENZENE1>ABNZ1J = 0.85714*AOLGAJ
9.48816E-6
oligomerization reaction, product coefficient ensures carbon balance
<OLIG_BENZENE2>ABNZ2J = 0.85714*AOLGAJ
9.48816E-6
oligomerization reaction, product coefficient ensures carbon balance
<OLIG_TERPENE1>ATRP1J = 1.0000*AOLGBJ
9.48816E-6
oligomerization reaction, product coefficient ensures carbon balance
Saprc07tic ae6i v5.1 mech.def - AMAD
https://intrawiki.epa.gov/amad/index.php/Saprc07tic_ae6i_v5.1_mech.def[12/1/2015 11:27:10 AM]
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<OLIG_TERPENE2>ATRP2J = 1.0000*AOLGBJ
9.48816E-6
oligomerization reaction, product coefficient ensures carbon balance
<OLIG_ISOPRENE1>AISO1J = 0.50*AOLGBJ
9.48816E-6
oligomerization reaction, product coefficient ensures carbon balance
<OLIG_ISOPRENE2>AISO2J = 0.50*AOLGBJ
9.48816E-6
oligomerization reaction, product coefficient ensures carbon balance
<OLIG_SESQT1>ASQTJ = 1.50*AOLGBJ
9.48816E-6
oligomerization reaction, product coefficient ensures carbon balance
<OLIG_PAH1>APAH1J = 1.4286*AOLGAJ
9.48816E-6 oligomerization for 10 C
Pye 2012
<OLIG_PAH2>APAH2J = 1.4286*AOLGAJ
9.48816E-6 oligomerization fo 10 C
Pye 2012
<RPOAGEPI>APOCI + OH = 1.25*APNCOMI + APOCI + OH
2.5E-12 Heterogeneous formation of NCOM
Simon 2012
<RPOAGELI>APNCOMI + OH = OH
1.0~<HETERO_PNCOMLI>
Heterogeneous formation of NCOM
Simon 2012
<RPOAGEPJ>APOCJ + OH = 1.25*APNCOMJ + APOCJ + OH
2.5E-12 Heterogeneous formation of NCOM
Simon 2012
<RPOAGELJ>APNCOMJ + OH = OH
1.0~<HETERO_PNCOMLJ>
Heterogeneous formation of NCOM
Simon 2012
<HYD_MT>AMTNO3J = HNO3 + 1.00*AMTHYDJ
9.259E-5 hydrolysis, timescale of 3 hrs
Pye 2015
<HYD_ISOP>AISOPNNJ = 2.0*HNO3 + 0.5*AMTHYDJ
9.259E-5 hydrolysis, timescale of 3 hrs
Pye 2015
<HET_GLY> GLY = AGLYJ 1.0~<HETERO_GLY> gly uptake to aerosol, gamma = 0.0029
Pye 2015, Liggio 2005
<HET_MGLY> MGLY = AGLYJ 1.0~<HETERO_MGLY>mgly uptake to aerosol, gamma = 0.0029
Pye 2015, Liggio 2005
Saprc07tic species table - AMAD
https://intrawiki.epa.gov/amad/index.php/Saprc07tic_species_table[12/1/2015 11:28:37 AM]
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Saprc07tic species table
The mechanism uses the below model species.
Name Defintion Phase Molecular Weight
AALK1J Accumulation Mode Alkane Product 1 Aerosol 168
AALK2J Accumulation Mode Alkane Product 2 Aerosol 168
ABNZ1J Accumulation Mode Benzene Product 1 Aerosol 144
ABNZ2J Accumulation Mode Benzene Product 2 Aerosol 144
ACETONE Acetone Gas 58.08
ACETYLENE Acetylene Gas 26.04
ACLI Aitken Mode Chlorine Aerosol 35.5
ACLJ Accumulation Mode Chlorine Aerosol 35.5
ACLK Coarse Mode Chlorine Aerosol 35.5
ACRO_PRIMARY Acrolein emissions tracer Gas 56.06
ACROLEIN Acrolein Gas 56.06
ADIMJ IEPOX-derived organosulfate from IEPOX uptake onto particles Aerosol 248.23
AFG1Lumped photoreactive monounsaturated dicarbonyl aromatic fragmentation products that photolyze to form radicals
Gas 98.1
AFG2Lumped photoreactive monounsaturated dicarbonyl aromatic fragmentation products that photolyze to form non-radical products
Gas 98.1
AFG3 Lumped diunsaturatred dicarbonyl aromatic fragmentation product. Gas 124.14
AGLYJ glyoxal/methylglyoxal aerosol due to uptake on particles Aerosol 66.4
AIEOSJ 2-methyltetrols from IEPOX uptake onto particles Aerosol 216.2
AIETETJ Hydroxymethyl-methyl-α-lactone Aerosol 136.15
AIMGAJ IEPOX-derived oligomers from IEPOX uptake onto particles Aerosol 120.1
AIMOSJ 2-methylglyceric acid from MAE+HMML uptake onto particles Aerosol 200.16
AISO1J Accumulation Mode Isoprene Product 1 Aerosol 96
AISO2J Accumulation Mode Isoprene Product 2 Aerosol 96
AISOPNNJ SOA from isoprene dinitrates (C*=8.9 ug/m3) Aerosol 226
ALK1Alkanes and other non-aromatic compounds that react only with OH, and have kOH between 2 and 5 x 102 ppm-1 min-1. (Primarily ethane)
Gas 30.07
ALK2Alkanes and other non-aromatic compounds that react only with OH, and have kOH between 5 x 102 and 2.5 x 103 ppm-1 min-1. (Primarily propane and acetylene)
Gas 36.73
ALK3Alkanes and other non-aromatic compounds that react only with OH, and have kOH between 2.5 x 103 and 5 x 103 ppm-1 min-1.
Gas 58.61
ALK4Alkanes and other non-aromatic compounds that react only with
Gas 77.6
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Saprc07tic species table - AMAD
https://intrawiki.epa.gov/amad/index.php/Saprc07tic_species_table[12/1/2015 11:28:37 AM]
OH, and have kOH between 5 x 103 and 1 x 104 ppm-1 min-1.
ALK5Alkanes and other non-aromatic compounds that react only with OH, and have kOH greater than 1 x 104 ppm-1 min-1.
Gas 118.89
ALKRXN Precursor of Terpene Aerosol Material Gas 112
AMTHYDJ SOA from hydrolysis of particle-phase organic nitrates Aerosol 185
AMTNO3J SOA from monoterpene nitrates (C*=12 ug/m3) Aerosol 231
AOLGAJ Accumulation Mode Oligomerized Anthropogenic Material Aerosol 176.4
AOLGBJ Accumulation Mode Oligomerized Biogenic Material Aerosol 252
APAH1J Accumulation Mode PAH Product 1 Aerosol 243
APAH2J Accumulation Mode PAH Product 2 Aerosol 243
APIN a-pinene Gas 136.23
APNCOMInon-carbon organic matter (H, O, etc.) attached to POC in aitken mode
Aerosol 220
APNCOMJnon-carbon organic matter (H, O, etc.) attached to POC in accumulation mode
Aerosol 220
APOCI primary organic carbon in aitken mode Aerosol 220
APOCJ primary organic carbon in accumulation mode Aerosol 220
ARO1 Aromatics with kOH < 2x104 ppm-1 min-1. Gas 95.16
ARO2MN ARO2 minus naphthalene Gas 118.72
ASQTJ Accumulation Mode Sesquiterpene Aerosol Aerosol 378
ATOL1J Accumulation Mode Toulene Product 1 Aerosol 168
ATOL2J Accumulation Mode Toulene Product 2 Aerosol 168
ATRP1J Accumulation Mode Terpene Product 1 Aerosol 168
ATRP2J Accumulation Mode Terpene Product 2 Aerosol 168
AXYL1J Accumulation Mode Xylene Product 1 Aerosol 192
AXYL2J Accumulation Mode Xylene Product 2 Aerosol 192
BACL Biacetyl Gas 86.09
BALD Aromatic aldehydes (e.g., benzaldehyde) Gas 106.13
BENZENE Benzene Gas 78.11
BENZRO2Peroxy radical tracer from Benzene and OH reaction used to produce aerosol material
Gas 159.11
BNZHRXN Precursor of Hydro-Benzene Aerosol Material Gas 159.11
BNZNRXN Precursor of Nitro-Benzene Aerosol Material Gas 159.11
BUTADIENE13 1,3-butadiene Gas 54.09
BZCO3 Peroxyacyl radical formed from Aromatic Aldehydes Gas 137.12
BZO Phenoxy Radicals Gas 93
CCHO Acetaldehyde Gas 44.05
CCHO_PRIMARY Acetaldehyde Emissions Tracer Gas 44.05
CCOOH Acetic Acid. Also used for peroxyacetic acid in Carter Gas 60.05
CCOOOH Proposed for Peroxyacetic Acid Gas 76
CL Chlorine atoms Gas 35.5
Saprc07tic species table - AMAD
https://intrawiki.epa.gov/amad/index.php/Saprc07tic_species_table[12/1/2015 11:28:37 AM]
CL2 Chlorine molecules Gas 70
CLACETChloroacetone (and other alpha-chloro ketones that are assumed to be similarly photoreactive)
Gas 92.5
CLCCHOChloroacetaldehyde (and other alpha-chloro aldehydes that are assumed to be similarly photoreactive)
Gas 78.5
CLCHO Formyl Chloride (assumed to be unreactive) Gas 64.5
CLNO Nitrosyl Chloride Gas 65.5
CLNO2 Nitryl Chloride Gas 81.5
CLO Chlorine Monoxide Radicals Gas 51.5
CLONO Nitrous Hypochloride Gas 81.5
CLONO2 Chlorine Nitrate Gas 97.45
CO Carbon Monoxide Gas 28.01
CO2 Carbon Dioxide Gas 44.01
COOH Methyl Hydroperoxide Gas 48.04
CRES Phenols and Cresols Gas 108.14
DHMOB dihydroxy carbonyl from HC5 Gas 132.1
DIBOO peroxy radical from isoprene + OH Gas 133.1
ETHENE Ethene Gas 28.05
ETHLN ethanal nitrate Gas 105
ETOH Ethanol Gas 46.07
GLY Glyoxal Gas 58.04
H2NO3PIJ Fine Mode Dissolved Nitric Acid Gas 64
H2NO3PK Coarse Mode Dissolved Nitric Acid Gas 64
HACET Hydroxyacetone Gas 74.1
HC5 hydroxy carbonyl alkenes from isoprene Gas 100.1
HC5OO peroxy radical from HC5 Gas 149.1
HCHO Formaldehyde Gas 30.03
HCHO_PRIMARY Formaldehyde Emission Tracer Gas 30.03
HCL Hydrochloric acid Gas 36.5
HCOCO3 acylperoxy radicals from glyoxal Gas 89
HCOOH Formic Acid Gas 46.03
HNO3 Nitric Acid Gas 63.02
HNO4 Peroxynitric Acid Gas 79.02
HO2 Hydroperoxide Radicals Gas 33.01
HO2H Hydrogen Peroxide Gas 34.01
HOCCHO Glycolaldehyde Gas 60.05
HOCL HOCl Gas 52.5
HONO Nitrous Acid Gas 47.02
HPALD hydroperoxymethyl-butenals Gas 116.12
IEPOX dihydroxyepoxides Gas 118.13
IEPOXOO peroxy radical from IEPOX Gas 149.12
Saprc07tic species table - AMAD
https://intrawiki.epa.gov/amad/index.php/Saprc07tic_species_table[12/1/2015 11:28:37 AM]
IEPOXP peroxy radical from IEPOX Gas 118.13
IHMML Methacrylic acid epoxide Gas 102
IHMMLP Methacrylic acid epoxide Gas 102
IMACO3Peroxyacyl radicals formed from methacrolein + OH abstraction channel
Gas 101.08
IMAE Methacryloyl peroxy nitrate Gas 102
IMAEP Methacryloyl peroxy nitrate Gas 102
IMAPAN Methacrylicperoxy acid Gas 147.09
IMPAAPeroxyacyl radicals formed from methacrolein + OH abstraction channel
Gas 102.08
IPRD Lumped isoprene product species Gas 100.12
ISOPNB beta-hydroxy isoprene nitrates Gas 147.1
ISOPND delta-hydroxy isoprene nitrates Gas 147.1
ISOPNN second generation isoprene dinitrate from NO3 reaction Gas 226
ISOPNOOB peroxy radical from ISOPNB Gas 196.1
ISOPNOOD peroxy radical from ISOPND Gas 196.1
ISOPO2 peroxy radical from isoprene + OH Gas 117.1
ISOPOOH hydroxyhydroperoxides from ISOPO2 Gas 118.1
ISOPRENE Isoprene Gas 68.12
ISOPRXN SOA precursor compounds from isoprene Gas 68
MACO3 Peroxyacyl radicals formed from methacrolein and other acroleins. Gas 101.08
MACR Methacrolein Gas 70.09
MACRN methacrolein nitrate Gas 149.1
MACROO peroxy radical from MACR Gas 119.1
MAPAN PAN analogue formed from Methacrolein Gas 147.09
MECO3 Acetyl Peroxy Radicals Gas 75.04
MEK
Ketones and other non-aldehyde oxygenated products which react with OH radicals faster than 5 x 10-13 but slower than 5 x 10-12 cm3 molec-2 sec-1. (Based on mechanism for methyl ethyl ketone).
Gas 72.11
MEO2 Methyl Peroxy Radicals Gas 47.03
MEOH Methanol Gas 32.04
MGLY Methyl Glyoxal Gas 72.07
MTNO3monoterpene(TERP)-derived organic nitrates (exluding alpha-pinene)
Gas 231
MVK Methyl Vinyl Ketone Gas 70.09
MVKN methylvinylketone nitrate Gas 149.1
MVKOO peroxy radical from MVK Gas 119.1
MXYL m-xylene Gas 106.17
N2O5 Nitrogen Pentoxide Gas 108.02
NAPHTHAL naphthalene Gas 128.2
NISOPO2 peroxy radical from isoprene + NO3 Gas 162.1
Saprc07tic species table - AMAD
https://intrawiki.epa.gov/amad/index.php/Saprc07tic_species_table[12/1/2015 11:28:37 AM]
NISOPOOH hydroperoxide from NISOPO2 Gas 163.13
NIT1 C5 carbonyl nitrates Gas 145.1
NIT1NO3OOA acyl peroxy radical from NIT1 + NO3 (abstraction of aldehydic H) Gas 176.1
NIT1NO3OOB peroxy radical from NIT1 + NO3 (addition to double bond) Gas 239.1
NIT1OHOO peroxy radical from NIT1 + OH Gas 194.12
NO Nitric Oxide Gas 30.01
NO2 Nitrogen Dioxide Gas 46.01
NO3 Nitrate Radical Gas 62.01
NPHE Nitrophenols Gas 139.11
O1D Excited Oxygen Atoms Gas 16
O3 Ozone Gas 48
O3P Ground State Oxygen Atoms Gas 16
OH Hydroxyl Radicals Gas 17.01
OLE1 Alkenes (other than ethene) with kOH < 7x104 ppm-1 min-1. Gas 72.34
OLE2 Alkenes with kOH > 7x104 ppm-1 min-1. Gas 75.78
OXYL o-xylene Gas 106.17
PAHHRXN Precursor of Hydro-PAH Aerosol Material Gas 187.2
PAHNRXN Precursor of Nitro-PAH Aerosol Material Gas 187.2
PAHRO2 PAH hydroxyperoxy radicals Gas 187.2
PAN Peroxy Acetyl Nitrate Gas 121.05
PAN2 PPN and other higher alkyl PAN analogues Gas 135.08
PBZN PAN analogues formed from Aromatic Aldehydes Gas 183.13
PRD2Ketones and other non-aldehyde oxygenated products which react with OH radicals faster than 5 x 10-12 cm3 molec-2 sec-1.
Gas 116.16
PROPENE propene Gas 42.08
PROPNN propanone nitrate from isoprene + OH Gas 119.1
PXYL p-xylene Gas 106.17
PYRUACD Pyruvic Acid Gas 88.1
R6OOH
Lumped organic hydroperoxides with 5 or more carbons (other than those formed following OH addition to aromatic rings, which is reprsented separately). Mechanism based on that estimated for 3-hexyl hydroperoxide.
Gas 118.17
RAOOH
Organic hydroperoxides formed following OH addition to aromatic rings, which is reprsented separately because of their probable role in SOA formation. Mechanism based on two isomers expected to be formed in the m-xylene system.
Gas 188.18
RCHO Lumped C3+ Aldehydes (mechanism based on propionaldehyde) Gas 58.08
RCO3 Peroxy Propionyl and higher peroxy acyl Radicals Gas 89.07
RCOOHHigher organic acids and, in Carter, peroxy acids (mechanism based on propionic acid).
Gas 74.08
RCOOOH Proposed Higher organic peroxy acids Gas 74.08
RNO3 Lumped Organic Nitrates Gas 147.18
Saprc07tic species table - AMAD
https://intrawiki.epa.gov/amad/index.php/Saprc07tic_species_table[12/1/2015 11:28:37 AM]
RNO3I Lumped Organic Nitrates from isoprene Gas 147.18
RO2CPeroxy Radical Operator representing NO to NO2 and NO3 to NO2 conversions, and the effects of peroxy radical reactions on acyl peroxy and other peroxy radicals.
Gas 1
RO2XC
Peroxy Radical Operator representing NO consumption (used in conjunction with organic nitrate formation), and the effects of peroxy radical reactions on NO3, acyl peroxy radicals, and other peroxy radicals.
Gas 1
ROOHLumped organic hydroperoxides with 2-4 carbons. Mechanism based on that estimated for n-propyl hydroperoxide.
Gas 76.1
SESQ Sesquiterpenes Gas 204.35
SESQRXN Precursor of Sesquiterpenes Aerosol Material Gas 204.35
SO2 Sulfur Dioxide Gas 64.06
SOAALK Alkanes that produce aerosol material Gas 112
SULF Sulfates (SO3 or H2SO4) Gas 98.08
SULRXN Precursor of Aerosol Sulfate Gas 98.08
TBUO t-Butoxy Radicals Gas 73
TERP Terpenes Gas 136.24
TERPNRO2 TERP+NO3 peroxy radical Gas 197
TMBENZ124 1,2,4-trimethyl benzene Gas 120.19
TOLHRXN Precursor of Hydro-Toulene Aerosol Material Gas 172.14
TOLNRXN Precursor of Nitro-Toulene Aerosol Material Gas 172.14
TOLRO2Peroxy Radical tracker from TOLUENE and ARO1 reactions with OH; an aerosol precursor
Gas 172.14
TOLUENE toluene Gas 92.14
TRPRXN Precursor of Terpene Aerosol Material Gas 136
xACETONEACETONE production operator via reaction with Peroxy, Acetyl Peroxy, their operators, NO or NO3 Radicals (yield vary based on radical)
Gas 58.08
xACROLEINACROLEIN production operator via reaction with Peroxy, Acetyl Peroxy, their operators, NO or NO3 Radicals (yield vary based on radical)
Gas 56.06
xAFG1AFG1 production operator via reaction with Peroxy, Acetyl Peroxy, their operators, NO or NO3 Radicals (yield vary based on radical)
Gas 98.1
xAFG2AFG2 production operator via reaction with Peroxy, Acetyl Peroxy, their operators, NO or NO3 Radicals (yield vary based on radical)
Gas 98.1
xAFG3AFG3 production operator via reaction with Peroxy, Acetyl Peroxy, their operators, NO or NO3 Radicals (yield vary based on radical)
Gas 124.74
xBACLBACL production operator via reaction with Peroxy, Acetyl Peroxy, their operators, NO or NO3 Radicals (yield vary based on radical)
Gas 86.09
xBALDBALD production operator via reaction with Peroxy, Acetyl Peroxy, their operators, NO or NO3 Radicals (yield vary based on radical)
Gas 106.13
Saprc07tic species table - AMAD
https://intrawiki.epa.gov/amad/index.php/Saprc07tic_species_table[12/1/2015 11:28:37 AM]
xCCHOCCHO production operator via reaction with Peroxy, Acetyl Peroxy, their operators, NO or NO3 Radicals (yield vary based on radical)
Gas 44.05
xCLCl production operator via reaction with Peroxy, Acetyl Peroxy, their operators, NO or NO3 Radicals (yield vary based on radical)
Gas 35.5
xCLACETCLACET production operator via reaction with Peroxy, Acetyl Peroxy, their operators, NO or NO3 Radicals (yield vary based on radical)
Gas 92.5
xCLCCHOCLCCHO production operator via reaction with Peroxy, Acetyl Peroxy, their operators, NO or NO3 Radicals (yield vary based on radical)
Gas 78.5
xCOCO production operator via reaction with Peroxy, Acetyl Peroxy, their operators, NO or NO3 Radicals (yield vary based on radical)
Gas 28.01
xGLYGLY production operator via reaction with Peroxy, Acetyl Peroxy, their operators, NO or NO3 Radicals (yield vary based on radical)
Gas 58.04
xHCHOHCHO production operator via reaction with Peroxy, Acetyl Peroxy, their operators, NO or NO3 Radicals (yield vary based on radical)
Gas 30.03
xHO2Formation of HO2 from alkoxy radicals formed in peroxy radical reactions with NO and NO3 (100% yields) and RO2 (50% yields)
Gas 33.01
xHOCCHOHOCCHO production operator via reaction with Peroxy, Acetyl Peroxy, their operators, NO or NO3 Radicals (yield vary based on radical)
Gas 60.05
xIPRDIPRD production operator via reaction with Peroxy, Acetyl Peroxy, their operators, NO or NO3 Radicals (yield vary based on radical)
Gas 100.12
xMACO3MACO3 production operator via reaction with Peroxy, Acetyl Peroxy, their operators, NO or NO3 Radicals (yield vary based on radical)
Gas 101.08
xMACRMACR production operator via reaction with Peroxy, Acetyl Peroxy, their operators, NO or NO3 Radicals (yield vary based on radical)
Gas 70.09
xMECO3MECO3 production operator via reaction with Peroxy, Acetyl Peroxy, their operators, NO or NO3 Radicals (yield vary based on radical)
Gas 75.04
xMEKMEK production operator via reaction with Peroxy, Acetyl Peroxy, their operators, NO or NO3 Radicals (yield vary based on radical)
Gas 72.11
xMEO2MEO2 production operator via reaction with Peroxy, Acetyl Peroxy, their operators, NO or NO3 Radicals (yield vary based on radical)
Gas 47.03
xMGLYMGLY production operator via reaction with Peroxy, Acetyl Peroxy, their operators, NO or NO3 Radicals (yield vary based on radical)
Gas 72.07
xMTNO3MGLY production operator via reaction with Peroxy, Acetyl Peroxy, their operators, NO or NO3 Radicals (yield vary based on radical)
Gas 231
xMVKMVK production operator via reaction with Peroxy, Acetyl Peroxy,
Gas 70.09
Saprc07tic species table - AMAD
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their operators, NO or NO3 Radicals (yield vary based on radical)
xNO2NO2 production operator via reaction with Peroxy, Acetyl Peroxy, their operators, NO or NO3 Radicals (yield vary based on radical)
Gas 46.01
xOHOH production operator via reaction with Peroxy, Acetyl Peroxy, their operators, NO or NO3 Radicals (yield vary based on radical)
Gas 17.01
xPROD2PROD2 production operator via reaction with Peroxy, Acetyl Peroxy, their operators, NO or NO3 Radicals (yield vary based on radical)
Gas 116.16
xRCHORCHO production operator via reaction with Peroxy, Acetyl Peroxy, their operators, NO or NO3 Radicals (yield vary based on radical)
Gas 58.08
xRCO3RCO3 production operator via reaction with Peroxy, Acetyl Peroxy, their operators, NO or NO3 Radicals (yield vary based on radical)
Gas 89.07
xRNO3RNO3 production operator via reaction with Peroxy, Acetyl Peroxy, their operators, NO or NO3 Radicals (yield vary based on radical)
Gas 147.18
xTBUOTBUO production operator via reaction with Peroxy, Acetyl Peroxy, their operators, NO or NO3 Radicals (yield vary based on radical)
Gas 73
XYLHRXN Precursor of Hydro-Xylene Aerosol Material Gas 187.17
XYLNRXN Precursor of Nitro-Xylene Aerosol Material Gas 187.17
XYLRO2Peroxy Radical tracker from xylene and ARO2 reactions with OH;an aerosol precursor
Gas 187.17
yR6OOHR6OOH production operator via reaction with Peroxy, Acetyl Peroxy, their operators, NO or NO3 Radicals (yield vary based on radical)
Gas 118.17
yRAOOHRAOOH production operator via reaction with Peroxy, Acetyl Peroxy, their operators, NO or NO3 Radicals (yield vary based on radical)
Gas 188.18
yROOHROOH production operator via reaction with Peroxy, Acetyl Peroxy, their operators, NO or NO3 Radicals (yield vary based on radical)
Gas 76.1
zMTNO3ROOH production operator via reaction with Peroxy, Acetyl Peroxy, their operators, NO or NO3 Radicals (yield vary based on radical)
Gas 231
zRNO3RNO3 production operator via reaction with Peroxy, Acetyl Peroxy, their operators, NO or NO3 Radicals (yield vary based on radical)
Gas 147.18
Cb05tump ae6 v5.1 mech.def - AMAD
https://intrawiki.epa.gov/amad/index.php/Cb05tump_ae6_v5.1_mech.def[12/1/2015 11:29:43 AM]
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Cb05tump ae6 v5.1 mech.def
cb05tump contains all the gas-phase reactions of cb05tucl_ae6_aq plus these additional reactions:
For rate constants with the form A/<PHOT>, k equals A times the photolysis rates, PHOT.
Units of rate constants give reactions rates in units of molecules cm-3 s-1. Note that T equals air temperature in degrees K in the below table.
Check the species table for the reactants and products added to the cb05tucl reactant and products.
Label Reaction Rate Const Notes Reference
<T01> FORM_PRIMARY + OH = OH 9.0E-12
<T02> FORM_PRIMARY + NO3 = NO3 5.8E-16
<T03> FORM_PRIMARY + O = O 3.4E-11*exp(-1600/T)
<T04> FORM_PRIMARY = 1.0/<HCHO_R_SAPRC99>
<T05> FORM_PRIMARY = 1.0/<HCHO_M_SAPRC99>
<TCL1> FORM_PRIMARY + CL = CL 8.2E-11*exp(-34/T)
<T06> ALD2_PRIMARY + OH = OH 5.6E-12*exp(270/T)
<T07> ALD2_PRIMARY + NO3 = NO3 1.4E-12*exp(-1900/T)
<T08> ALD2_PRIMARY + O = O 1.8E-11*exp(-1100/T)
<T09> ALD2_PRIMARY = 1.0/<CCHO_R_SAPRC99>
<TCL2> ALD2_PRIMARY + CL = CL 7.9E-11
<T10>BUTADIENE13 + OH = OH + 0.58*ACROLEIN
1.4E-11*exp(424./T)
<T11>BUTADIENE13 + O3 = O3 + 0.52*ACROLEIN
8.2E-15*exp(-2070./T)
<T12>BUTADIENE13 + NO3 = NO3 + 0.045*ACROLEIN
1.79E-13
<TCL3>BUTADIENE13 + CL = CL + 0.58*ACROLEIN
2.51E-10
<T14> ACROLEIN_PRIMARY + OH = OH 2.0E-11
<T15> ACROLEIN_PRIMARY + O3 = O3 2.61E-19
<T16> ACROLEIN_PRIMARY + NO3 = NO3 1.7E-11*exp(-3131./T)
<T17> ACROLEIN_PRIMARY = 1.0/<ACROLEIN_SAPRC99>
<TCL4> ACROLEIN_PRIMARY + CL = CL 2.37E-10
<T18> ACROLEIN + OH = OH 2.0E-11
<T19> ACROLEIN + O3 = O3 2.61E-19
<T20> ACROLEIN + NO3 = NO3 1.7E-11*exp(-3131./T)
<T21> ACROLEIN = 1.0/<ACROLEIN_SAPRC99>
<TCL5> ACROLEIN + CL = CL 2.37E-10
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Cb05tump ae6 v5.1 mech.def - AMAD
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<T22> TOLU + OH = OH 1.8E-12*exp(355./T)
<TCL6> TOLU + CL = CL 6.1E-11
<T23> MXYL + OH = OH 1.7E-11*exp(116./T)
<TCL7> MXYL + CL = CL 1.4E-10
<T24> OXYL + OH = OH 1.22E-11
<TCL8> OXYL + CL = CL 1.5E-10
<T25> PXYL + OH = OH 1.3E-11
<TCL9> PXYL + CL = CL 1.5E-10
<T26> APIN + O = O 2.79E-11
<T27> APIN + OH = OH 1.2E-11*exp(440./T)
<T28> APIN + O3 = O3 6.3E-16*exp(-580./T)
<T29> APIN + NO3 = NO3 1.2E-12*exp(490./T)
<TCL10> APIN + CL = CL 4.7E-10
<T30> BPIN + O = O 2.81E-11
<T31> BPIN + OH = OH 7.51E-11
<T32> BPIN + O3 = O3 1.74E-15*exp(-1260./T)
<T33> BPIN + NO3 = NO3 2.81E-11
<TCL11> BPIN + CL = CL 5.3E-10
<HG1>HG + O3 = 0.5*HGIIAER + 0.5*HGIIGAS + O3
2.11E-18*exp(-1256.5/T)
<HG2> HG + CL2 = HGIIGAS + CL2 2.6E-18
<HG3> HG + H2O2 = HGIIGAS + H2O2 8.5E-19
<HG4>HG + OH = 0.5*HGIIAER + 0.5*HGIIGAS + OH
7.7E-14
<HG5>HG + CL + M = 0.5*HG + 0.5*HGIIGAS + M + CL
2.25E-33*exp(-680.0/T)
Cb05tump Additional Species Table - AMAD
https://intrawiki.epa.gov/amad/index.php/Cb05tump_Additional_Species_Table[12/1/2015 11:29:58 AM]
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Cb05tump Additional Species Table
The mechanism uses the below model species in addition to species used in the cb05tucl_ae6_aq mechanism.
Name Defintion Phase Molecular Weight
ACROLEIN Acrolein Gas 56.10
ACROLEIN_PRIMARY Emitted Acrolein Gas 56.10
ALD2_PRIMARY Emitted Acetaldehyde Gas 44.00
APIN Alpha-Pinene Gas 136.30
BPIN Beta-Pinene Gas 136.30
BUTADIENE13 13-Butadience Gas 54.00
FORM_PRIMARY Emitted Formaldehyde Gas 30.00
HG Elemental mercury Gas 200.60
HGIIAER Precursor of Aerosol Divalent Mercury Gas 200.60
HGIIGAS Divalent Mercury Gas 200.60
MXYL meta isomer of xylene Gas 106.20
OXYL othro isomer of xylene Gas 106.20
PXYL para isomer of xylene Gas 106.20
TOLU explicit toluene as reactive tracer Gas 92.00
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Species Description Species Type (CB mechanism, tracer or other) CB05 TUCL CB05 TUCL Multi‐Pol CB05E51 or CB05MP51 (multi‐pol)CMAQ Version 5.0.2/5.1 5.0.2/5.1 5.1acetaldehyde plus other compounds CB ALD2 ALD2 ALD2ALDX, C3 or greater aldehydes CB ALDX ALDX ALDXethane CB ETHA ETHA ETHAethanol CB ETOH ETOH ETOHethene CB ETH ETH ETHformaldehyde and other compounds CB FORM FORM FORMinternal olefins CB OLE OLE OLEisoprene CB ISOP ISOP ISOPmethanol CB MEOH MEOH MEOHolefins CB OLE OLE OLEparafins CB PAR PAR PARsesquiterpenes, biogenic only CB SESQ SESQ SESQterpenes CB TERP TERP TERPtoluene and other compounds CB TOL TOL TOLxylenes CB XYL XYLxylenes minus naphthalene CB XYLMNnon‐volatile species QA NVOL NVOL NVOLunknown compounds QA UNK UNK UNKunreactive compounds QA UNR UNR UNRVOC from criteria inventory QA VOC_INV VOC_INV VOC_INVSOA from alkanes, C8+ soa tracer SOAALKnapthalene from VOC, scaled to get soa from pah soa tracer NAPHbenzene as a tracer soa tracer, tox tracer BENZENE BENZENE BENZENE1,3 butadiene from Toxics tox tracer BUTADIENE13 BUTADIENE13acetaldehyde from toxic inventory tox tracer ALD2_PRIMARY ALD2_PRIMARYacrolein from toxics tox tracer ACROLEIN ACROLEINalpha pinene, biogenic only tox tracer APIN APINbeta piene, biogenic only tox tracer BPIN BPINformaldehyde only tox tracer FORM_PRIMARY FORM_PRIMARYm‐xylene tox tracer MXYL MXYLnapthalene from toxics tox tracer NAPHTHALENEo‐xylene tox tracer OXYL OXYLp‐xylene tox tracer PXYL PXYLtoluene tox tracer TOLU TOLU
SPECIES NUM CAS with C NAME Description Mwt421 C75-18-3 Dimethyl sulfide dimethyl sulfide 62.13404
17 C75-35-4 1,1-dichloroethene (vinylide 1,1-dichloroethene {vin 96.94328439 C141-43-5 Ethanolamine ethanolamine 61.08308446 C75-08-1 Ethyl mercaptan ethyl mercaptan 62.13404455 C107-21-1 Ethylene glycol ethylene glycol 62.06784769 C75-01-4 Vinyl chloride vinyl chloride 62.49822
2057 C124-40-3 Dimethylamine dimethylamine 45.083682085 C75-04-7 Ethylamine ethylamine 45.08368
415 C109-87-5 Dimethoxymethane dimethoxymethane (m 76.09442513 C67-63-0 Isopropyl alcohol isopropyl alcohol 60.09502607 C71-23-8 N-propyl alcohol n-propyl alcohol 60.09502
56 C646-06-0 1,3-dioxolane 1,3-dioxolane 74.07854180 C109-86-4 2-methoxyethanol (methyl c 2-methoxyethanol {me 76.09442285 C107-13-1 Acrylonitrile acrylonitrile 53.06262418 C68-12-2 Dimethyl formamide dimethyl formamide 73.09378471 C56-81-5 Glycerol glycerol 92.09382680 C57-55-6 Propylene glycol propylene glycol 76.09442
2083 C106-89-8 Epichlorohydrin epichlorohydrin 92.52422264 C75-50-3 Trimethylamine trimethyl amine 59.11026
537 C96-29-7 Methyl ethyl ketoxime methyl ethyl ketoxime 87.1203661 C123-91-1 1,4-dioxane 1,4-dioxane 88.10512
172 C110-80-5 2-ethoxyethanol (cellosolve 2-ethoxyethanol {cello 90.121402 C111-42-2 Diethanolamine diethanolamine 105.13564404 C109-89-7 Diethylamine diethylamine 73.13684406 C111-46-6 Diethylene glycol diethylene glycol (2,2'- 106.1204445 C60-29-7 Ethyl ether ethyl ether 74.1216493 C78-83-1 Isobutyl alcohol isobutyl alcohol 74.1216589 C110-91-8 Morpholine morpholine (tetrahydr 87.12036590 C108-01-0 N,n-dimethylethanolamine n,n-dimethylethanolam 89.13624595 C71-36-3 N-butyl alcohol n-butyl alcohol 74.1216682 C107-98-2 Propylene glycol methyl eth propylene glycol methy 90.121692 C78-92-2 Sec-butyl alcohol sec-butyl alcohol 74.1216707 C109-99-9 Tetrahydrofuran tetrahydrofuran 72.10572390 C287-92-3 Cyclopentane cyclopentane 70.1329508 C78-78-4 Isopentane (2-Methylbutane2-methyl-butane 72.14878605 C109-66-0 N-pentane n-pentane 72.14878414 C60-51-5 Dimethoate dimethoate 229.257441458 C2807-30-9 Ethylene glycol propyl ether ethylene glycol propyl 104.14758534 C111-77-3 Methyl carbitol (2-(2-metho methyl carbitol {2-(2-m 120.14698711 C2782-91-4 Tetramethylthiourea tetramethylthiourea 132.22718
1816 C1121-07-9 2,5-Pyrrolidinedione, 1-met 2,5-Pyrrolidinedione, 1 113.114582097 C625-54-7 Ethylisopropyl ether ethyl isopropyl ether 88.148182117 C123-51-3 Isoamyl alcohol isoamyl alcohol (3-met 88.148182637 C96-41-3 Cyclopentanol Cyclopentanol 86.1323
136 C79-29-8 2,3-dimethylbutane 2,3-dimethylbutane 86.17536199 C107-83-5 2-methylpentane (isohexane2-methylpentane 86.17536
248 C96-14-0 3-methylpentane 3-methylpentane 86.17536492 C110-19-0 Isobutyl acetate isobutyl acetate 116.15828551 C96-37-7 Methylcyclopentane methylcyclopentane 84.15948593 C123-86-4 N-butyl acetate n-butyl acetate 116.15828601 C110-54-3 N-hexane n-hexane 86.17536701 C994-05-8 T-amylmethylether t-amylmethylether (tam 102.17476
75 C637-92-3 1-ethyltertbutylether ethyl t-butyl ether 102.17476173 C111-15-9 2-ethoxyethyl acetate (cello 2-ethoxyethyl acetate 132.15768179 C70657-70-4 2-methoxy-1-propanol aceta2-methoxy-1-propanol 132.15768234 C56539-66-3 3-methyl-3-methoxy-1-buta 3-methyl-3-methoxy-1 118.17416259 C108-11-2 4-methyl-2-pentanol (methy 4-methyl-2-pentanol (m 102.17476310 C111-76-2 Butyl cellosolve (2-butoxyet butyl cellosolve {2-buto 118.17416331 C111-90-0 Carbitol (degee) (2-(2-ethox carbitol {degee} {2-(2-e 134.17356384 C108-91-8 Cyclohexamine cyclohexamine 99.17412385 C110-82-7 Cyclohexane cyclohexane 84.15948386 C108-93-0 Cyclohexanol cyclohexanol 100.15888413 C110-98-5 Diisopropylene glycol diisopropylene glycol; 134.17356444 C7085-85-0 Ethyl cyanoacrylate ethyl cyanoacrylate 125.12528482 C107-41-5 Hexylene glycol (2-methyl-2 hexylene glycol (2-met 118.17416684 C108-65-6 Propylene glycol monometh propylene glycol mono 132.15768685 C1569-01-3 Propylene glycol n-propyl etpropylene glycol n-pro 118.17416750 C102-71-6 Triethanolamine triethanolamine 149.1882751 C121-44-8 Triethylamine triethylamine 101.19752 C112-24-3 Triethylenetetramine triethylene tetramine 146.23392951 C124-04-9 Hexanedioic acid-TMS adipic acid 146.1412
2113 C124-09-4 Hexamethylenediamine hexamethylenediamine 116.2046420 C1638-26-2 1,1-dimethylcyclopentane 1,1-dimethylcyclopent 98.18606
112 C464-06-2 2,2,3-trimethylbutane 2,2,3-trimethylbutane 100.20194152 C108-08-7 2,4-dimethylpentane 2,4-dimethylpentane 100.20194182 C624-41-9 2-methyl-1-butyl acetate 2-methyl-1-butyl aceta 130.18486295 C628-63-7 Amyl acetate amyl acetate 130.18486489 C123-92-2 Isoamyl acetate isoamyl acetate (3-met 130.18486600 C142-82-5 N-heptane n-heptane 100.20194656 C1119-40-0 Pentanedioic acid, dimethyl pentanedioic acid, dim 160.16778
40 C2452-99-5 1,2-dimethylcyclopentane 1,2-dimethylcyclopent 98.18606140 C565-59-3 2,3-dimethylpentane 2,3-dimethylpentane 100.20194194 C591-76-4 2-methylhexane 2-methylhexane 100.20194229 C617-78-7 3-ethylpentane 3-ethylpentane 100.20194245 C589-34-4 3-methylhexane 3-methylhexane 100.20194353 C2532-58-3 Cis-1,3-dimethylcyclopentancis-1,3-dimethylcyclope 98.18606448 C763-69-9 Ethyl-3-ethoxypropionate ethyl-3-ethoxypropion 146.18426451 C1640-89-7 Ethylcyclopentane ethylcyclopentane 98.18606550 C108-87-2 Methylcyclohexane methylcyclohexane 98.18606681 C5131-66-8 Propylene glycol butyl ether propylene glycol butyl 132.20074686 C57018-52-7 Propylene glycol t-butyl ethe propyleneglycol-t-buty 132.20074725 C822-50-4 Trans-1,2-dimethylcyclopen trans-1-2-dimethylcycl 98.18606727 C1759-58-6 Trans-1,3-dimethylcyclopen trans-1,3-dimethylcyclo 98.18606
1673 C111-14-8 Heptanoic acid n-Heptanoic acid 130.184862077 C10143-23-4 Dimethylpentanol dimethylpentanol (2,3- 116.20134
9 C4259-00-1 1,1,2-trimethylcyclopentane1,1,2-trimethylcyclope 112.2126413 C4516-69-2 1,1,3-trimethylcyclopentane1,1,3-trimethylcyclope 112.21264
113 C564-02-3 2,2,3-trimethylpentane 2,2,3-trimethylpentane 114.22852124 C590-73-8 2,2-dimethylhexane 2,2-dimethylhexane 114.22852128 C560-21-4 2,3,3-trimethylpentane 2,3,3-trimethylpentane 114.22852130 C565-75-3 2,3,4-trimethylpentane 2,3,4-trimethylpentane 114.22852206 C563-16-6 3,3-dimethylhexane 3,3-dimethylhexane 114.22852494 C97-85-8 Isobutyl isobutyrate isobutyl isobutyrate 144.21144
19 C590-66-9 1,1-dimethylcyclohexane 1,1-dimethylcyclohexa 112.2126421 C16747-50-5 1,1-Methylethylcyclopentan1,1-methylethylcyclope 112.21264
138 C584-94-1 2,3-dimethylhexane 2,3-dimethylhexane 114.22852149 C589-43-5 2,4-dimethylhexane 2,4-dimethylhexane 114.22852156 C592-13-2 2,5-dimethylhexane 2,5-dimethylhexane 114.22852167 C112-34-5 2-(2-butoxyethoxy)ethanol 2-(2-butoxyethoxy)eth 162.22672189 C609-26-7 2-methyl-3-ethylpentane 2-methyl-3-ethylpenta 114.22852193 C592-27-8 2-methylheptane 2-methylheptane 114.22852212 C583-48-2 3,4-dimethylhexane 3,4-dimethylhexane 114.22852226 C619-99-8 3-ethylhexane 3-ethylhexane 114.22852244 C589-81-1 3-methylheptane 3-methylheptane 114.22852264 C589-53-7 4-methylheptane 4-methylheptane 114.22852351 C2207-01-4 Cis-1,2-dimethylcyclohexanecis-1,2-dimethylcyclohe 112.21264352 C638-04-0 Cis-1,3-dimethylcyclohexanecis-1,3-dimethylcyclohe 112.21264354 C624-29-3 Cis-1,4-dimethylcyclohexanecis-1,4-dimethylcyclohe 112.21264357 C15890-40-1 Cis-1,trans-2,3-trimethylcyc cis-1,trans-2,3-trimethy 112.21264362 C930-89-2 Cis-1-ethyl-2-methylcyclope cis-1-ethyl-2-methylcyc 112.21264364 C2613-66-3 Cis-1-ethyl-3-methylcyclope cis-1-methyl-3-ethylcyc 112.21264374 C694-72-4 Cis-bicyclo[3.3.0]octane cis-bicyclo[3.3.0]octane 110.19676450 C1678-91-7 Ethylcyclohexane ethylcyclohexane 112.21264456 C112-07-2 Ethylene glycol butyl ether a 2-butoxyethyl acetate 160.21084604 C111-65-9 N-octane n-octane 114.22852622 C694-72-4 Octahydropentalene cis-bicyclo[3.3.0]octane 110.19676623 C111-87-5 Octanol 1-octanol 130.22792677 C2040-96-2 Propylcyclopentane propylcyclopentane 112.21264724 C6876-23-9 Trans-1,2-dimethylcyclohexatrans-1,2-dimethylcyclo 112.21264726 C2207-03-6 Trans-1,3-dimethylcyclohexatrans-1,3-dimethylcyclo 112.21264729 C2207-04-7 Trans-1,4-dimethylcyclohexatrans-1,4-dimethylcyclo 112.21264734 C2613-65-2 Trans-1-ethyl-3-methylcyclotrans-1-methyl-3-ethyl 112.21264736 C2613-65-2 Trans-1-methyl-3-ethylcyclotrans-1-methyl-3-ethyl 112.21264
1536 C2613-66-3 Cyclopentane, 1-ethyl-3-me cis-1-methyl-3-ethylcyc 112.212641537 C19374-46-0 cis,trans,cis-1,2,3-trimethyl cis,trans,cis-1,2,3-trime 112.212641538 C3875-51-2 Cyclopentane, (1-methyleth isopropylcyclopentane 112.212641539 C116502-44-4 Hexane, 2,4-dimethyl 2,4-dimethyl Hexane 114.228521540 C18679-30-6 Cis,trans,cis-1,2,4-trimethyl cis,trans,cis-1,2,4-trime 112.212641586 C930-90-5 Trans-1-ethyl-2-methyl-cyclotrans-2-ethylmethylcyc 112.212641617 C124-07-2 Octanoic acid n-Octanoic acid 144.21144
1836 C112-34-5 2-(2-Butoxyethanoxy)ethano2-(2-butoxyethoxy)eth 162.226721891 C104-76-7 2-Ethyl hexanol 2-ethyl-1-hexanol 130.227922066 C627-93-0 Dimethylhexanedioate dimethyl adipate (dime 174.194362095 C123-66-0 Ethylhexanoate ethylhexanoate (ethyl 144.211442251 C112-60-7 Tetraethylene glycol tetraethylene glycol 194.22552
117 C16747-26-5 2,2,4-trimethylhexane 2,2,4-trimethylhexane 128.2551121 C3522-94-9 2,2,5-trimethylhexane 2,2,5-trimethylhexane 128.2551123 C1071-26-7 2,2-dimethylheptane 2,2-dimethylheptane 128.2551143 C16747-30-1 2,4,4-trimethylhexane 2,4,4-trimethylhexane 128.2551205 C4032-86-4 3,3-dimethylheptane 3,3-dimethylheptane 128.2551253 C1068-19-5 4,4-dimethylheptane 4,4-dimethylheptane 128.2551
1588 C50876-33-0 1,1,3,3-Tetramethylcyclopen1,1,3,3-tetramethyl Cy 126.239228 C7094-26-0 1,1,2-trimethylcyclohexane 1,1,2-trimethylcyclohe 126.23922
12 C3073-66-3 1,1,3-trimethylcyclohexane 1,1,3-trimethylcyclohe 126.2392214 C7094-27-1 1,1,4-trimethylcyclohexane 1,1,4-trimethylcyclohe 126.2392226 C1678-97-3 1,2,3-trimethylcyclohexane 1,2,3-trimethylcyclohe 126.2392245 C1839-63-0 1,3,5-trimethylcyclohexane 1,3,5-trimethylcyclohe 126.2392295 C6236-88-0 1-Methyl-4-ethylcyclohexan trans 1-methyl-4-ethyl 126.23922
110 C7154-79-2 2,2,3,3-tetramethylpentane 2,2,3,3-tetramethylpen 128.2551132 C1069-53-0 2,3,5-trimethylhexane 2,3,5-trimethylhexane 128.2551137 C3074-71-3 2,3-dimethylheptane 2,3-dimethylheptane 128.2551148 C2213-23-2 2,4-dimethylheptane 2,4-dimethylheptane 128.2551155 C2216-30-0 2,5-dimethylheptane 2,5-dimethylheptane 128.2551160 C1072-05-5 2,6-dimethylheptane 2,6-dimethylheptane 128.2551198 C3221-61-2 2-methyloctane 2-methyloctane 128.2551211 C922-28-1 3,4-dimethylheptane 3,4-dimethylheptane 128.2551215 C926-82-9 3,5-dimethylheptane 3,5-dimethylheptane 128.2551225 C15869-80-4 3-ethylheptane 3-ethylheptane 128.2551247 C2216-33-3 3-methyloctane 3-methyloctane 128.2551267 C2216-34-4 4-methyloctane 4-methyloctane 128.2551348 C1678-80-4 Cis,cis-1,2,4-trimethylcyclohtrans,trans-1,2,4-trime 126.23922349 C20348-72-5 Cis,trans-1,2,3-trimethylcyclcis,trans-1,2,3-trimethy 126.23922350 C7667-58-5 Cis,trans-1,2,4-trimethylcyclcis,cis,trans-1,2,4-trime 126.23922356 C1795-27-3 Cis-1,cis-3,5-trimethylcyclohcis-1,cis-3,5-trimethylc 126.23922359 C7667-60-9 Cis-1,trans-2,trans-4-trimethcis-1,trans-2,trans-4-tr 126.23922361 C4923-77-7 Cis-1-ethyl-2-methylcyclohe cis-1-ethyl-2-methylcyc 126.23922363 C19489-10-2 Cis-1-ethyl-3-methylcyclohe cis-1-ethyl-3-methylcyc 126.23922375 C4551-51-3 Cis-bicyclo[4.3.0]nonane cis-bicyclo[4.3.0]nonan 124.22334437 C759-94-4 Eptc (s-ethyl dipropylthiocareptc {s-ethyl dipropylth 189.31826472 C102-76-1 Glyceryl triacetate glyceryl triacetate 218.20386496 C3788-32-7 Isobutylcyclopentane isobutylcyclopentane ( 126.23922515 C696-29-7 Isopropylcyclohexane isopropylcyclohexane ( 126.23922585 C2212-67-1 Molinate molinate 187.30238603 C111-84-2 N-nonane n-nonane 128.2551650 C81-13-0 Panthenol dexpanthenol 205.25146676 C1678-92-8 Propylcyclohexane propylcyclohexane 126.23922720 C7667-60-9 Trans,cis-1,2,4-trimethylcyclcis-1,trans-2,trans-4-tr 126.23922
721 C1678-80-4 Trans,trans-1,2,4-trimethylc trans,trans-1,2,4-trime 126.23922732 C4923-78-8 Trans-1-ethyl-2-methylcyclotrans-1-ethyl-2-methyl 126.23922733 C4926-76-5 Trans-1-ethyl-3-methylcyclotrans-1-ethyl-3-methyl 126.23922757 C1321-60-4 Trimethylcyclohexanol trimethylcyclohexanol 142.23862
1469 C16747-32-3 2,2-Dimethyl-3-ethylpentan 3-ethyl-2,2-dimethyl Pe 128.25511471 C2216-32-2 4-ethylheptane 4-ethylheptane 128.25511472 C1678-81-5 Cis,trans,cis-1,2,3-Trimethyl cis,trans,cis-1,2,3-trime 126.239221477 C7667-59-6 Cyclohexane, 1,2,4-trimethy cis,trans,cis-1,2,4-trime 126.239221478 C4926-76-5 1-ethyl-trans-3-methylcyclo trans-1-ethyl-3-methyl 126.239221479 C280-65-9 Bicyclo[3.3.1]nonane bicyclo[3.3.1] Nonane 124.223341480 C1839-88-9 Cis,cis,cis-1,2,3-trimethylcyccis,cis,cis-1,2,3-trimeth 126.239221482 C3296-50-2 Trans octahydro Indene trans octahydro Indene 124.223341490 C3728-57-2 1-methyl-2-propyl cyclopent1-methyl-2-propyl Cycl 126.239221541 C62016-60-8 1,3-diethyl, trans cyclopenta1,3-diethyl, trans Cyclo 126.239221594 C7667-58-5 Cis-1,2,trans-1,4-1,2,4-trimecis,cis,trans-1,2,4-trime 126.239221618 C112-05-0 Nonanoic acid n-Nonanoic acid 158.23802
6 C6783-92-2 1,1,2,3-tetramethylcyclohex1,1,2,3-tetramethyl Cy 140.265810 C24612-75-7 1,1,3,4-tetramethylcyclohex1,1,3,4-tetramethylcyc 140.265811 C4306-65-4 1,1,3,5-tetramethylcyclohex1,1,3,5-tetramethylcyc 140.265838 C7058-05-1 1,2-dimethyl-3-ethylcyclohe1-ethyl-2,3-dimethyl Cy 140.265869 C61142-69-6 1-ethyl-2,4-dimethylcyclohe1-ethyl-2,4-dimethyl Cy 140.265882 C16580-23-7 1-Methyl-2-isopropylcyclohe1-isopropyl-2-methyl C 140.265891 C16580-24-8 1-Methyl-3-isopropylcyclohe1-Methyl-3-Isopropyl C 140.265898 C99-82-1 1-Methyl-4-isopropylcyclohe1-methyl-4-isopropylcy 140.2658
116 C14720-74-2 2,2,4-trimethylheptane 2,2,4-trimethylheptane 142.28168120 C20291-95-6 2,2,5-trimethylheptane 2,2,5-trimethylheptane 142.28168125 C15869-87-1 2,2-dimethyloctane 2,2-dimethyloctane 142.28168131 C20278-85-7 2,3,5-trimethylheptane 2,3,5-trimethylheptane 142.28168139 C7146-60-3 2,3-dimethyloctane 2,3-dimethyloctane 142.28168145 C20278-84-6 2,4,5-trimethylheptane 2,4,5-trimethylheptane 142.28168151 C4032-94-4 2,4-dimethyloctane 2,4-dimethyloctane 142.28168158 C15869-89-3 2,5-dimethyloctane 2,5-dimethyloctane 142.28168162 C2051-30-1 2,6-dimethyloctane 2,6-dimethyloctane 142.28168165 C1072-16-8 2,7-dimethyloctane 2,7-dimethyloctane 142.28168175 C7045-67-2 2-ethyl-1,3-dimethylcyclohe2-ethyl-1,3-dimethyl Cy 140.2658197 C871-83-0 2-methylnonane 2-methylnonane 142.28168202 C7154-80-5 3,3,5-trimethylheptane 3,3,5-trimethylheptane 142.28168207 C4110-44-5 3,3-dimethyloctane 3,3-dimethyloctane 142.28168213 C15869-92-8 3,4-dimethyloctane 3,4-dimethyloctane 142.28168217 C15869-93-9 3,5-dimethyloctane 3,5-dimethyloctane 142.28168218 C15869-94-0 3,6-dimethyloctane 3,6-dimethyloctane 142.28168220 C14676-29-0 3-ethyl-2-methylheptane 3-ethyl-2-methylhepta 142.28168223 C52896-91-0 3-ethyl-4-methylheptane 3-ethyl-4-methylhepta 142.28168228 C5881-17-4 3-ethyloctane 3-ethyloctane 142.28168246 C5911-04-6 3-methylnonane 3-methylnonane 142.28168255 C15869-96-2 4,5-dimethyloctane 4,5-dimethyloctane 142.28168266 C17301-94-9 4-methylnonane 4-methylnonane 142.28168
274 C15869-85-9 5-methylnonane 5-methylnonane 142.28168312 C1678-93-9 Butylcyclohexane butylcyclohexane 140.2658376 C493-01-6 Cis-decalin cis-decalin 138.24992405 C1331-43-7 Diethylcyclohexane diethyl Cyclohexane 140.2658407 C124-17-4 Diethylene glycol butyl ethe diethylene glycol butyl 204.2634473 C29911-28-2 Glycol ether dpnb (1-(2-butoglycol ether dpnb {1-(2 190.27988495 C1678-98-4 Isobutylcyclohexane isobutylcyclohexane (2 140.2658598 C124-18-5 N-decane n-decane 142.28168653 C1114-71-2 Pebulate pebulate 203.34484658 C3741-00-2 Pentylcyclopentane pentylcyclopentane 140.2658941 C334-48-5 Decanoic acid-TMS n-Decanoic acid 172.2646
1473 C16580-24-8 Cyclohexane, 1-methyl-3-(1-1-Methyl-3-Isopropyl C 140.26581474 C34522-19-5 trans-1-methyl-3-propylcycl trans 1-methyl-3-propy 140.26581476 C16580-23-7 1-isopropyl-2-methylcyclohe1-isopropyl-2-methyl C 140.26581484 C7058-05-1 Cyclohexane, 1-ethyl-2,3-dim1-ethyl-2,3-dimethyl Cy 140.26581485 C6783-92-2 Cyclohexane, 1,1,2,3-tetram1,1,2,3-tetramethyl Cy 140.26581486 C28352-42-3 Cyclohexane, 1-methyl-4-pr trans 1-methyl-4-propy 140.26581488 C52896-95-4 Heptane, 2,3,4-trimethyl 2,3,4-trimethyl Heptan 142.281681491 C13991-43-0 Cyclohexane, 1,3-diethyl, ciscis 1,3-diethyl Cyclohex 140.26581499 C13990-94-8 Cyclohexane, 1,3-diethyl, tratrans 1,3-diethyl Cycloh 140.26581527 C13990-93-7 Cyclohexane, 1,4-diethyl, tratrans 1,4-diethyl Cycloh 140.26581529 C13990-92-6 Cyclohexane, 1,4-diethyl, ciscis 1,4-diethyl Cyclohex 140.26581551 C42806-77-9 Cyclohexane, 1-methyl-2-pr trans 1-methyl-2-propy 140.26581579 C61142-69-6 Cyclohexane, 1-ethyl-2,4-dim1-ethyl-2,4-dimethyl Cy 140.26582074 C106-21-8 Dimethyloctanol 3,7-dimethyl-1-octano 158.281082255 C79004-85-6 Tetramethylhexane tetramethylhexane 142.281682262 C143-22-6 Triethylene glycol monobuty triethylene glycol mon 206.27928
2 C54105-77-0 (2-methylbutyl)cyclohexane (2-methylbutyl)cyclohe 154.29238150 C17302-24-8 2,4-dimethylnonane 2,4-dimethylnonane 156.30826157 C17302-27-1 2,5-dimethylnonane 2,5-dimethylnonane 156.30826161 C17302-28-2 2,6-dimethylnonane 2,6-dimethylnonane 156.30826191 C2958-76-1 2-methyldecalin 2-methyldecalin 152.2765192 C6975-98-0 2-methyldecane 2-methyldecane 156.30826219 C17302-32-8 3,7-dimethylnonane 3,7-dimethylnonane 156.30826243 C13151-34-3 3-methyldecane 3-methyldecane 156.30826263 C2847-72-5 4-methyldecane 4-methyldecane 156.30826272 C13151-35-4 5-methyldecane 5-methyldecane 156.30826481 C4457-00-5 Hexylcyclopentane hexylcyclopentane 154.29238610 C1120-21-4 N-undecane n-undecane 156.30826657 C4292-92-6 Pentylcyclohexane pentyl Cyclohexane 154.29238
1487 C17302-11-3 Nonane, 3-ethyl 3-ethyl Nonane 156.308261492 C5911-05-7 4-ethyl Nonane 4-ethyl Nonane 156.308261523 C17302-12-4 5-ethyl nonane 5-ethyl Nonane 156.308261619 C112-37-8 Undecanoic acid n-Undecanoic acid 186.291182209 C29949-27-7 N-pentylcyclohexane n-pentylcyclohexane 154.29238
114 C13475-82-6 2,2,4,6,6-pentamethylhepta2,2,4,6,6-pentamethylh 170.33484159 C13150-81-7 2,6-dimethyldecane 2,6-dimethyldecane 170.33484
164 C17312-51-5 2,7-dimethyldecane 2,7-dimethyldecane 170.33484200 C7045-71-8 2-methylundecane (isodode2-methylundecane {iso 170.33484224 C17085-96-0 3-ethyldecane 3-ethyldecane 170.33484249 C1002-43-3 3-methylundecane 3-methylundecane 170.33484254 C17312-46-8 4,5-dimethyldecane 4,5-dimethyl Decane 170.33484256 C1636-44-8 4-ethyldecane 4-ethyldecane 170.33484268 C2980-69-0 4-methylundecane 4-methylundecane 170.33484275 C1632-70-8 5-methylundecane 5-methylundecane 170.33484277 C17302-33-9 6-methylundecane 6-methylundecane 170.33484480 C4292-75-5 Hexylcyclohexane hexylcyclohexane 168.31896599 C112-40-3 N-dodecane n-dodecane 170.33484954 C143-07-7 Lauric acid-TMS, or dodecan n-Dodedanoic acid 200.31776
1518 C17312-53-7 3,6-dimethyl decane 3,6-Dimethyl Decane 170.334841521 C17312-54-8 3,7-dimethyl decane 3,7-dimethyl Decane 170.334841522 C17312-55-9 3,8-dimethyl decane 3,8-dimethyl Decane 170.334841550 C17312-46-8 4,5-dimethyl decane 4,5-dimethyl Decane 170.334841583 C1636-44-8 4-ethyl decane 4-ethyldecane 170.33484
163 C17301-23-4 2,6-dimethylundecane 2,6-dimethylundecane 184.36142609 C629-50-5 N-tridecane n-tridecane 184.36142
1516 C6117-97-1 4-methyl dodecane 4-methyl Dodecane 184.361421840 C5617-41-4 Heptylcyclohexane Heptyl Cyclohexane 182.345542153 C111-82-0 Methyl dodecanoate methyl dodecanoate {m 214.34434
958 C544-63-8 Myristic acid-TMS, or n-Tetr n-Tetradecanoic acid 228.370921051 C629-59-4 Tetradecane n-tetradecane 198.3881691 C6864-53-5 Norfarnesane 2,6,10-trimethyl Undec 198.3881841 C1795-15-9 Octylcyclohexane Octyl Cyclohexane 196.372121049 C629-62-9 Pentadecane n-pentadecane 212.414581690 C3891-98-3 2,6,10-Trimethyldodecane; f2,6,10-Trimethyldodec 212.414581694 C2883-02-5 N-Nonylcyclohexane Nonyl Cyclohexane 210.39871045 C544-76-3 Hexadecane hexadecane 226.441161695 C1795-16-0 Decylcyclohexane, Decyl Cyclohexane 224.425281837 C6846-50-0 2,2,4-Trimethyl-1,3-pentane 2,2,4-Trimethyl-1,3-pe 286.4071043 C629-78-7 Heptadecane n-heptadecane 240.467741716 C54105-66-7 Undecylcyclohexane Cyclohexane, undecyl- 238.451861048 C593-45-3 Octadecane octadecane 254.494321717 C1795-17-1 Dodecylcyclohexane Dodecylcyclohexane 252.478441047 C629-92-5 Nonadecane nonadecane 268.52091704 C1921-70-6 Pristane Pristane 268.52091718 C6006-33-3 tridecylcyclohexane tridecylcyclohexane 266.505022132 Isomers of pentane 72.148782127 Isomers of hexane 86.175361992 C5 Substituted cyclohexane 154.292382126 Isomers of heptane 100.201942006 C-7 Cycloparaffinss 98.186062001 C6 Substituted cyclohexane 168.318962130 Isomers of octane 114.228522012 C-8 Cycloparaffins 112.21264
2128 Isomers of nonane 128.25511926 C10 Paraffinss 142.28168
500 Isomers of decane 142.28168503 Isomers of dodecane 170.33484
2199 Methylundecane 170.334842135 Isomers of tetradecane 198.3882131 Isomers of pentadecane 212.414582125 Isomers of heptadecane 240.467742129 Isomers of octadecane 254.494322009 C7-C16 Paraffins 110.1142573
434 C64475-85-0 Mineral spirits2203 C8030-30-6 Naphtha
This is a list of individual compounds in the SOAALK species for CMAQ5.1
Special note for mineral spirits and naphthawe will use only a fraction of these mixtures to map to SOAALKthe fractions are as followsmineral spirits 0.68naptha 0.68