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CAS Number: 3976-75-8
SMILES : C1CCS(C1)(O)O
CHEM :
MOL FOR: C4 H10 O2 S1
MOL WT : 122.18
------------------------------ EPI SUMMARY (v4.10) --------------------------
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) = 1.99
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 279.88 (Adapted Stein & Brown method)
Melting Pt (deg C): 46.47 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.000177 (Modified Grain method)
VP (Pa, 25 deg C) : 0.0236 (Modified Grain method)
Subcooled liquid VP: 0.000278 mm Hg (25 deg C, Mod-Grain method)
: 0.0371 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 1955
log Kow used: 1.99 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 10301 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Neutral Organics
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 7.98E-011 atm-m3/mole (8.09E-006 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: 1.456E-008 atm-m3/mole (1.475E-003 Pa-m3/mole)
VP: 0.000177 mm Hg (source: MPBPVP)
WS: 1.96E+003 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 1.99 (KowWin est)
Log Kaw used: -8.486 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 10.476
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.6894
Biowin2 (Non-Linear Model) : 0.7814
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.9292 (weeks )
Biowin4 (Primary Survey Model) : 3.6715 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.4276
Biowin6 (MITI Non-Linear Model): 0.4861
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.3560
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): 0.0371 Pa (0.000278 mm Hg)
Log Koa (Koawin est ): 10.476
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 8.09E-005
Octanol/air (Koa) model: 0.00735
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.00291
Mackay model : 0.00643
Octanol/air (Koa) model: 0.37
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 13.5585 E-12 cm3/molecule-sec
Half-Life = 0.789 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 9.467 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
0.00467 (Junge-Pankow, Mackay avg)
0.37 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 186.9 L/kg (MCI method)
Log Koc: 2.272 (MCI method)
Koc : 53.3 L/kg (Kow method)
Log Koc: 1.727 (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 = 0.982 (BCF = 9.599 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.8527 days (HL = 0.1404 days)
Log BCF Arnot-Gobas method (upper trophic) = 0.938 (BCF = 8.675)
Log BAF Arnot-Gobas method (upper trophic) = 0.938 (BAF = 8.675)
log Kow used: 1.99 (estimated)
Volatilization from Water:
Henry LC: 7.98E-011 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 8.11E+006 hours (3.379E+005 days)
Half-Life from Model Lake : 8.847E+007 hours (3.686E+006 days)
Removal In Wastewater Treatment:
Total removal: 2.24 percent
Total biodegradation: 0.10 percent
Total sludge adsorption: 2.14 percent
Total to Air: 0.00 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.00143 18.9 1000
Water 17.9 360 1000
Soil 81.9 720 1000
Sediment 0.162 3.24e+003 0
Persistence Time: 761 hr