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CAS Num: 005910-89-4
SMILES : n(c(c(nc1)C)C)c1
CHEM : Pyrazine, 2,3-dimethyl-
MOL FOR: C6 H8 N2
MOL WT : 108.14
------------------------------ EPI SUMMARY (v4.00) --------------------------
Physical Property Inputs:
Water Solubility (mg/L): ------
Vapor Pressure (mm Hg) : ------
Henry LC (atm-m3/mole) : ------
Log Kow (octanol-water): ------
Boiling Point (deg C) : ------
Melting Point (deg C) : ------
Log Octanol-Water Partition Coef (SRC):
Log Kow (KOWWIN v1.67 estimate) = 1.03
Log Kow (Exper. database match) = 0.54
Exper. Ref: YAMAGAMI,C ET AL. (1991)
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.43):
Boiling Pt (deg C): 168.64 (Adapted Stein & Brown method)
Melting Pt (deg C): 25.52 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 2.74 (Modified Grain method)
VP (Pa, 25 deg C) : 365 (Modified Grain method)
BP (exp database): 156 deg C
Subcooled liquid VP: 2.76 mm Hg (25 deg C, Mod-Grain method)
: 369 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 3.816e+004
log Kow used: 0.54 (expkow database)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 65250 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Neutral Organics
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 3.55E-006 atm-m3/mole (3.60E-001 Pa-m3/mole)
Group Method: 1.28E-008 atm-m3/mole (1.30E-003 Pa-m3/mole)
For Henry LC Comparison Purposes:
User-Entered Henry LC: not entered
Henrys LC [via VP/WSol estimate using User-Entered or Estimated values]:
HLC: 1.022E-005 atm-m3/mole (1.035E+000 Pa-m3/mole)
VP: 2.74 mm Hg (source: MPBPVP)
WS: 3.82E+004 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 0.54 (exp database)
Log Kaw used: -3.838 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 4.378
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.8054
Biowin2 (Non-Linear Model) : 0.9326
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.8105 (weeks )
Biowin4 (Primary Survey Model) : 3.5547 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.4898
Biowin6 (MITI Non-Linear Model): 0.5642
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.0983
Ready Biodegradability Prediction: NO
Hydrocarbon Biodegradation (BioHCwin v1.01):
Structure incompatible with current estimation method!
Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
Vapor pressure (liquid/subcooled): 368 Pa (2.76 mm Hg)
Log Koa (Koawin est ): 4.378
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 8.15E-009
Octanol/air (Koa) model: 5.86E-009
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 2.94E-007
Mackay model : 6.52E-007
Octanol/air (Koa) model: 4.69E-007
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 1.0081 E-12 cm3/molecule-sec
Half-Life = 10.611 Days (12-hr day; 1.5E6 OH/cm3)
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
4.73E-007 (Junge-Pankow, Mackay avg)
4.69E-007 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 96.98 L/kg (MCI method)
Log Koc: 1.987 (MCI method)
Koc : 41.9 L/kg (Kow method)
Log Koc: 1.622 (Kow method)
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:
Rate constants can NOT be estimated for this structure!
Bioaccumulation Estimates (BCFBAF v3.00):
Log BCF from regression-based method = 0.500 (BCF = 3.162 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.9339 days (HL = 0.1164 days)
Log BCF Arnot-Gobas method (upper trophic) = 0.078 (BCF = 1.196)
Log BAF Arnot-Gobas method (upper trophic) = 0.078 (BAF = 1.196)
log Kow used: 0.54 (expkow database)
Volatilization from Water:
Henry LC: 3.55E-006 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 172.6 hours (7.19 days)
Half-Life from Model Lake : 1970 hours (82.07 days)
Removal In Wastewater Treatment:
Total removal: 2.06 percent
Total biodegradation: 0.09 percent
Total sludge adsorption: 1.77 percent
Total to Air: 0.20 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 5.18 255 1000
Water 26.7 360 1000
Soil 67.9 720 1000
Sediment 0.153 3.24e+003 0
Persistence Time: 477 hr