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CAS Number: 3090-56-0
SMILES : S(C=C)CCO
CHEM : 2-(ETHENYLTHIO)ETHANOL
MOL FOR: C4 H8 O1 S1
MOL WT : 104.17
------------------------------ EPI SUMMARY (v4.11) --------------------------
Physical Property Inputs:
Log Kow (octanol-water): ------
Boiling Point (deg C) : ------
Melting Point (deg C) : ------
Vapor Pressure (mm Hg) : ------
Water Solubility (mg/L): ------
Henry LC (atm-m3/mole) : ------
Log Octanol-Water Partition Coef (SRC):
Log Kow (KOWWIN v1.68 estimate) = 0.60
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 175.98 (Adapted Stein & Brown method)
Melting Pt (deg C): -27.88 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.306 (Mean VP of Antoine & Grain methods)
VP (Pa, 25 deg C) : 40.8 (Mean VP of Antoine & Grain methods)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 3.46e+004
log Kow used: 0.60 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 93578 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Neutral Organics
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 1.07E-007 atm-m3/mole (1.08E-002 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: 1.212E-006 atm-m3/mole (1.228E-001 Pa-m3/mole)
VP: 0.306 mm Hg (source: MPBPVP)
WS: 3.46E+004 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 0.60 (KowWin est)
Log Kaw used: -5.359 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 5.959
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.8567
Biowin2 (Non-Linear Model) : 0.9338
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 3.1289 (weeks )
Biowin4 (Primary Survey Model) : 3.8269 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.6808
Biowin6 (MITI Non-Linear Model): 0.8126
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.8003
Ready Biodegradability Prediction: YES
Hydrocarbon Biodegradation (BioHCwin v1.01):
Structure incompatible with current estimation method!
Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
Vapor pressure (liquid/subcooled): 36.3 Pa (0.272 mm Hg)
Log Koa (Koawin est ): 5.959
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 8.27E-008
Octanol/air (Koa) model: 2.23E-007
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 2.99E-006
Mackay model : 6.62E-006
Octanol/air (Koa) model: 1.79E-005
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 41.1217 E-12 cm3/molecule-sec
Half-Life = 0.260 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 3.121 Hrs
Ozone Reaction:
OVERALL Ozone Rate Constant = 0.175000 E-17 cm3/molecule-sec
Half-Life = 6.549 Days (at 7E11 mol/cm3)
Fraction sorbed to airborne particulates (phi):
4.8E-006 (Junge-Pankow, Mackay avg)
1.79E-005 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 6.325 L/kg (MCI method)
Log Koc: 0.801 (MCI method)
Koc : 7.007 L/kg (Kow method)
Log Koc: 0.846 (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 v3.01):
Log BCF from regression-based method = 0.500 (BCF = 3.162 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -1.3350 days (HL = 0.04624 days)
Log BCF Arnot-Gobas method (upper trophic) = 0.068 (BCF = 1.168)
Log BAF Arnot-Gobas method (upper trophic) = 0.068 (BAF = 1.168)
log Kow used: 0.60 (estimated)
Volatilization from Water:
Henry LC: 1.07E-007 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 5586 hours (232.7 days)
Half-Life from Model Lake : 6.102E+004 hours (2543 days)
Removal In Wastewater Treatment:
Total removal: 1.87 percent
Total biodegradation: 0.09 percent
Total sludge adsorption: 1.77 percent
Total to Air: 0.01 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.577 6 1000
Water 39.8 360 1000
Soil 59.5 720 1000
Sediment 0.0835 3.24e+003 0
Persistence Time: 406 hr