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CAS Num: 067952-59-4
SMILES : n(c(SC)c(nc1)C(C)C)c1
CHEM : Pyrazine, 2-(1-methylethyl)-3-(methylthio)-
MOL FOR: C8 H12 N2 S1
MOL WT : 168.26
------------------------------ 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) = 2.54
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.43):
Boiling Pt (deg C): 251.18 (Adapted Stein & Brown method)
Melting Pt (deg C): 58.06 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.0124 (Modified Grain method)
VP (Pa, 25 deg C) : 1.65 (Modified Grain method)
Subcooled liquid VP: 0.025 mm Hg (25 deg C, Mod-Grain method)
: 3.34 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 425.8
log Kow used: 2.54 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 5405.4 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Neutral Organics
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 6.44E-006 atm-m3/mole (6.52E-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: 6.447E-006 atm-m3/mole (6.533E-001 Pa-m3/mole)
VP: 0.0124 mm Hg (source: MPBPVP)
WS: 426 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 2.54 (KowWin est)
Log Kaw used: -3.580 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 6.120
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.7221
Biowin2 (Non-Linear Model) : 0.7679
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.7525 (weeks )
Biowin4 (Primary Survey Model) : 3.5365 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.2195
Biowin6 (MITI Non-Linear Model): 0.1454
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.3251
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): 3.33 Pa (0.025 mm Hg)
Log Koa (Koawin est ): 6.120
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 9E-007
Octanol/air (Koa) model: 3.24E-007
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 3.25E-005
Mackay model : 7.2E-005
Octanol/air (Koa) model: 2.59E-005
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 5.1197 E-12 cm3/molecule-sec
Half-Life = 2.089 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 25.070 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
5.23E-005 (Junge-Pankow, Mackay avg)
2.59E-005 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 551.9 L/kg (MCI method)
Log Koc: 2.742 (MCI method)
Koc : 535.1 L/kg (Kow method)
Log Koc: 2.728 (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 = 1.342 (BCF = 21.97 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.2052 days (HL = 0.6235 days)
Log BCF Arnot-Gobas method (upper trophic) = 1.508 (BCF = 32.22)
Log BAF Arnot-Gobas method (upper trophic) = 1.508 (BAF = 32.22)
log Kow used: 2.54 (estimated)
Volatilization from Water:
Henry LC: 6.44E-006 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 119.3 hours (4.969 days)
Half-Life from Model Lake : 1410 hours (58.74 days)
Removal In Wastewater Treatment:
Total removal: 3.56 percent
Total biodegradation: 0.10 percent
Total sludge adsorption: 3.10 percent
Total to Air: 0.36 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 2.91 50.1 1000
Water 24.4 360 1000
Soil 72.2 720 1000
Sediment 0.52 3.24e+003 0
Persistence Time: 476 hr