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CAS Number: 50565-25-8
SMILES : O=C1CSCC1C
CHEM :
MOL FOR: C5 H8 O1 S1
MOL WT : 116.18
------------------------------ 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) = 0.16
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 184.20 (Adapted Stein & Brown method)
Melting Pt (deg C): 11.70 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.787 (Mean VP of Antoine & Grain methods)
VP (Pa, 25 deg C) : 105 (Mean VP of Antoine & Grain methods)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 7.611e+004
log Kow used: 0.16 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 57582 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Neutral Organics
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 3.09E-007 atm-m3/mole (3.14E-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: 1.581E-006 atm-m3/mole (1.602E-001 Pa-m3/mole)
VP: 0.787 mm Hg (source: MPBPVP)
WS: 7.61E+004 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 0.16 (KowWin est)
Log Kaw used: -4.898 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 5.058
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.6991
Biowin2 (Non-Linear Model) : 0.7122
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.9200 (weeks )
Biowin4 (Primary Survey Model) : 3.6579 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.5366
Biowin6 (MITI Non-Linear Model): 0.5910
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.1640
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): 95.5 Pa (0.716 mm Hg)
Log Koa (Koawin est ): 5.058
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 3.14E-008
Octanol/air (Koa) model: 2.81E-008
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 1.14E-006
Mackay model : 2.51E-006
Octanol/air (Koa) model: 2.24E-006
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 25.0565 E-12 cm3/molecule-sec
Half-Life = 0.427 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 5.122 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Reaction With Nitrate Radicals May Be Important!
Fraction sorbed to airborne particulates (phi):
1.82E-006 (Junge-Pankow, Mackay avg)
2.24E-006 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 15.61 L/kg (MCI method)
Log Koc: 1.193 (MCI method)
Koc : 16.19 L/kg (Kow method)
Log Koc: 1.209 (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) = -1.5167 days (HL = 0.03043 days)
Log BCF Arnot-Gobas method (upper trophic) = -0.010 (BCF = 0.9767)
Log BAF Arnot-Gobas method (upper trophic) = -0.010 (BAF = 0.9767)
log Kow used: 0.16 (estimated)
Volatilization from Water:
Henry LC: 3.09E-007 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 2043 hours (85.14 days)
Half-Life from Model Lake : 2.238E+004 hours (932.6 days)
Removal In Wastewater Treatment:
Total removal: 1.87 percent
Total biodegradation: 0.09 percent
Total sludge adsorption: 1.76 percent
Total to Air: 0.02 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.978 10.2 1000
Water 35.9 360 1000
Soil 63 720 1000
Sediment 0.0893 3.24e+003 0
Persistence Time: 414 hr