ASSIGNED
!	Mechanisms for miscellaneous compounds for the SAPRC-99 Mechanism
!	that are non-photoreactive but react with species other than OH.
!	Appropriately lumped with alkenes in lumped models.
!
!	Currently represented:
!		STYRENE
!		NMP
!		CL2IBUTE (Placeholder for mechanisms that don't support Cl.)
!
!	DO NOT OVER-WRITE.  CONTAINS PRIMARY ASSIGNMENTS AND DOCUMENTATION
!
PARMS   30
OHRR      OHNR      OHA1      OHBL      OHXC      N3RR      N3N5      N3XC
N3XN      N3A1      N3BL      OPK6      O3A1      O3BL      O3RR      O3HO
O3CO      O3C2      O3Z1      O3Z3      O3BO      O3R2      O3XC      OPXC
OHXN      OHHO      OHCR      OHMG      OHA3      OHS2
!
!
!	STYRENE MECHANISM AS DOCUMENTED IN SIRC REPORT (3/10/99)
!	BASED ON SAPRC93 WITH UPDATED K'S.  VERSION 7/27/98
!	Modifications made for SAPRC-99 mechanism as indicated below.
!
STYRENE
K(OH)    5.80E-11
! Atkinson (1989) recommended.
OHRR    0.87
OHNR    0.13
OHA1    0.87
OHBL    0.87
OHXC    0.26
! SAPRC93 standard alkene mechanism.  13% Nitrate adjusted to fit chamber data.
!
K(O3)    1.71E-17
! Atkinson (1994) recommendation.  Tuazon et al (1993).
O3A1     0.4
O3BL     0.6
! Tuazon et al (1993) get 37% HCHO and 41% BzCHO, while Grosjean and Grosjean
! (1996) get 34% and 64%, respectively.  Assume biradical split based on
! the latter, to account for 100% reaction.
!
O3Z3	0.4
O3Z1	0.6
O3XC  1.6
!
! Best fits to chamber data obtained if no radical formation is assumed.
! Consistent with result of Grosjean and Grosjean (1996) that OH yield is
! less than 5%.  Represented in the model by assuming 100% stabilization
! of biradicals.
!
K(N3)    1.51E-13
! Atkinson and Aschmann (1988) (Atkinson, 1991, ref 69).
N3NR	0.13
N3XN	0.13
N3RR	0.65	! 0.75 x (1-.13)
N3N5	0.65
!
N3R2	0.22	! 0.25 x (1-.13)
N3N2	0.22
N3BL	0.22
N3A1	0.22
!
N3XC	1.56
!
! Reaction at terminal position, with 10% nitrate formation assumed.
! Decomposition estimated to occur ~25% of the time, based roughly
! on observation of ~10% formaldehyde and benzaldehyde by Tuazon et al (1993),
! and on fits to chamber data.  Bz-CO-CH2-ONO2 represented by RNO3.
!
K(OP)   1.760e-11     
! Assumed to be same as C-2-BUTE; kOH similar.  (Like SAPRC93)
OPK6    1.0
OPXC    2.0
! Assumed to form primarily Bz-CO-CH3, which is represented by PROD2.
!

!
!	Reactions of NMP based on that used in ARCO report (Carter et al, 1996c),
!	Except that 1-formyl-2-pyrrolidinone (1FP) is represented by RCHO and
!	N-methyl succimide (NMS) is represented by PROD2.  Nitrate yield had to
!	be reduced from 15% to give reasonably good fits to the reactivity
!	chamber data.
!
NMP
K(OH)    2.15E-11
OHRH      0.92
OHNR      0.08	! was 0.15
OHA3      0.46	! was 0.5
OHK6      0.46	! was 0.5
OHXC      0.38
OHXN      1.0
!
K(N3)    1.26E-13
N3RH      0.92
N3NR      0.08	! was 0.15
N3XN      1.0
N3K6      0.92
N3XC     -1.0
N3XN      1.0
!

CL2IBUTE : CH2=C(CH2-Cl)-CH2-Cl
! MechGen conditions :
! MechGen_version= SAPRC99C; temperature= 300.0; pressure= 0.974; O2_fac= 0.20
! 946; de_minimus_yield= 0.01; no_HORONO2_from_alkanes= 0; mech_asn_set= SAPRC
! -98 Mechanistic Assignments; lumping= SAPRC-99B Lumping
!	Cl formation represented by HO2 formation.
!
K(OH)   3.160e-11                    
! kOH for T=298 only.
! kOH from: Atkinson (1997a)
OHRR      0.481  ! RO2-R.
OHNR      0.039  ! RO2-N.
OHR2      0.961  ! R2O2.
! OHCL      0.481  ! Cl.
OHRH    0.481
OHA1      0.961  ! HCHO
OHK4      0.961  ! MEK
OHXC     -1.039  ! C bal. calc.
! OH reaction generated Mon Aug  2 18:23:02 1999 PDT
!
K(O3)   3.900e-19                    
! kO3 for T=298 only.
! kO3 from: Atkinson and Carter (1984)
O3RR      0.040  ! RO2-R.
O3R2      0.627  ! R2O2.
O3HO      0.707  ! HO.
! O3CL      0.667  ! Cl.
O3RH   0.667
O3CO      0.167  ! CO
O3C2      0.043  ! CO2
O3A1      0.667  ! HCHO
O3K4      0.333  ! MEK
O3MG      0.667  ! MGLY
O3Z1      0.123  ! HCOOH
O3XC     -0.333  ! C bal. calc.
! O3 reaction generated Mon Aug  2 18:23:02 1999 PDT
!
K(N3)   1.000e-15                    
! kNO3 for T=298 only.
! kNO3 from: Estimated by Atkinson based on NO3 + Allyl Chloride.
N3NR      0.039  ! RO2-N.
N3R2      1.923  ! R2O2.
! N3CL      0.961  ! Cl.
N3RH   0.961
N3A1      0.961  ! HCHO
N3XC      2.807  ! C bal. calc.
N3XN      1.000  ! XN
! NO3 reaction generated Mon Aug  2 18:23:03 1999 PDT
!
K(OP)   5.604e-12                    
! kO3P from: Based on Linear correlation between ln(kOH) and ln(kO3P) for all 
! alkenes for which kO3P data are available.  Ln(kO3) = 19.16 + ln(kOH) * 1.86
! , where kOH = 3.16e-11 cm3 molec-1 s-1.
OPA3      0.400  ! RCHO
OPK4      0.600  ! MEK
OPXC      0.400  ! C bal. calc.
! O3P reaction generated Mon Aug  2 18:23:03 1999 PDT

DMSO
!	DMSO Model "C"
!	Draft DMSO report 7/00
!
K(OH)     7.5E-11
!	DMSO + OH = #0.25 {DMSO2 + HO2} + #0.75 {#2 R2O2 + HCHO + SO2 + C-O2.}
!	DMSO2 is inert.
OHRH      0.25
OHME      0.75
OHR2      1.5
OHA1      0.75
OHS2      0.75
OHXC      0.50
!
K(N3)     3.0E-13
!	DMSO + NO3 = DMSO2 + NO2
N3N2      1.0
N3XC      2.0