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CAS Num: 072987-62-3
SMILES : n(c(SC)c(nc1)CC)c1
CHEM : Pyrazine, 2-ethyl-3-(methylthio)-
MOL FOR: C7 H10 N2 S1
MOL WT : 154.23
------------------------------ 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) = 2.12
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.43):
Boiling Pt (deg C): 244.19 (Adapted Stein & Brown method)
Melting Pt (deg C): 49.67 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.0213 (Modified Grain method)
VP (Pa, 25 deg C) : 2.84 (Modified Grain method)
Subcooled liquid VP: 0.0358 mm Hg (25 deg C, Mod-Grain method)
: 4.78 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 1122
log Kow used: 2.12 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 10181 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Neutral Organics
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 4.85E-006 atm-m3/mole (4.91E-001 Pa-m3/mole)
Group Method: Incomplete
For Henry LC Comparison Purposes:
User-Entered Henry LC: not entered
Henrys LC [via VP/WSol estimate using User-Entered or Estimated values]:
HLC: 3.852E-006 atm-m3/mole (3.904E-001 Pa-m3/mole)
VP: 0.0213 mm Hg (source: MPBPVP)
WS: 1.12E+003 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 2.12 (KowWin est)
Log Kaw used: -3.703 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 5.823
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.7288
Biowin2 (Non-Linear Model) : 0.8015
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.7835 (weeks )
Biowin4 (Primary Survey Model) : 3.5567 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.2149
Biowin6 (MITI Non-Linear Model): 0.1453
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.3643
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): 4.77 Pa (0.0358 mm Hg)
Log Koa (Koawin est ): 5.823
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 6.28E-007
Octanol/air (Koa) model: 1.63E-007
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 2.27E-005
Mackay model : 5.03E-005
Octanol/air (Koa) model: 1.31E-005
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 3.9686 E-12 cm3/molecule-sec
Half-Life = 2.695 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 32.342 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
3.65E-005 (Junge-Pankow, Mackay avg)
1.31E-005 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 352.9 L/kg (MCI method)
Log Koc: 2.548 (MCI method)
Koc : 313.4 L/kg (Kow method)
Log Koc: 2.496 (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 = 1.066 (BCF = 11.65 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.4162 days (HL = 0.3835 days)
Log BCF Arnot-Gobas method (upper trophic) = 1.119 (BCF = 13.16)
Log BAF Arnot-Gobas method (upper trophic) = 1.119 (BAF = 13.16)
log Kow used: 2.12 (estimated)
Volatilization from Water:
Henry LC: 4.85E-006 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 151.2 hours (6.299 days)
Half-Life from Model Lake : 1753 hours (73.06 days)
Removal In Wastewater Treatment:
Total removal: 2.64 percent
Total biodegradation: 0.10 percent
Total sludge adsorption: 2.27 percent
Total to Air: 0.27 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 3.29 64.7 1000
Water 24.7 360 1000
Soil 71.6 720 1000
Sediment 0.367 3.24e+003 0
Persistence Time: 477 hr