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CAS Num: 034365-79-2
SMILES : O=C(SC(C)C)C=C(C)C
CHEM : 2-Butenethioic acid, 3-methyl-, S-(1-methylethyl) ester
MOL FOR: C8 H14 O1 S1
MOL WT : 158.26
------------------------------ 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) = 2.85
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.43):
Boiling Pt (deg C): 210.63 (Adapted Stein & Brown method)
Melting Pt (deg C): -16.81 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.211 (Mean VP of Antoine & Grain methods)
VP (Pa, 25 deg C) : 28.2 (Mean VP of Antoine & Grain methods)
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 258.3
log Kow used: 2.85 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 3124.5 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Acrylates
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 1.42E-004 atm-m3/mole (1.44E+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: 1.701E-004 atm-m3/mole (1.724E+001 Pa-m3/mole)
VP: 0.211 mm Hg (source: MPBPVP)
WS: 258 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 2.85 (KowWin est)
Log Kaw used: -2.236 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 5.086
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.6722
Biowin2 (Non-Linear Model) : 0.6817
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.8494 (weeks )
Biowin4 (Primary Survey Model) : 3.6194 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.1985
Biowin6 (MITI Non-Linear Model): 0.1154
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.2784
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): 26 Pa (0.195 mm Hg)
Log Koa (Koawin est ): 5.086
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 1.15E-007
Octanol/air (Koa) model: 2.99E-008
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 4.17E-006
Mackay model : 9.23E-006
Octanol/air (Koa) model: 2.39E-006
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 39.9756 E-12 cm3/molecule-sec
Half-Life = 0.268 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 3.211 Hrs
Ozone Reaction:
OVERALL Ozone Rate Constant = 7.393750 E-17 cm3/molecule-sec
Half-Life = 0.155 Days (at 7E11 mol/cm3)
Half-Life = 3.720 Hrs
Fraction sorbed to airborne particulates (phi):
6.7E-006 (Junge-Pankow, Mackay avg)
2.39E-006 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 22.45 L/kg (MCI method)
Log Koc: 1.351 (MCI method)
Koc : 187.2 L/kg (Kow method)
Log Koc: 2.272 (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 = 1.545 (BCF = 35.1 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.1799 days (HL = 0.6608 days)
Log BCF Arnot-Gobas method (upper trophic) = 1.767 (BCF = 58.45)
Log BAF Arnot-Gobas method (upper trophic) = 1.767 (BAF = 58.45)
log Kow used: 2.85 (estimated)
Volatilization from Water:
Henry LC: 0.000142 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 6.471 hours
Half-Life from Model Lake : 176.1 hours (7.336 days)
Removal In Wastewater Treatment:
Total removal: 10.84 percent
Total biodegradation: 0.11 percent
Total sludge adsorption: 4.31 percent
Total to Air: 6.42 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.673 2.36 1000
Water 37.2 360 1000
Soil 62 720 1000
Sediment 0.103 3.24e+003 0
Persistence Time: 268 hr