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CAS Number: 5954-71-2
SMILES : CC1C(S1)C
CHEM :
MOL FOR: C4 H8 S1
MOL WT : 88.17
------------------------------ 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) = 1.64
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 87.34 (Adapted Stein & Brown method)
Melting Pt (deg C): -54.92 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 64.2 (Mean VP of Antoine & Grain methods)
VP (Pa, 25 deg C) : 8.56E+003 (Mean VP of Antoine & Grain methods)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 4980
log Kow used: 1.64 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 2487.1 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Neutral Organics
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 6.11E-004 atm-m3/mole (6.19E+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: 1.496E-003 atm-m3/mole (1.515E+002 Pa-m3/mole)
VP: 64.2 mm Hg (source: MPBPVP)
WS: 4.98E+003 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 1.64 (KowWin est)
Log Kaw used: -1.602 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 3.242
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.7056
Biowin2 (Non-Linear Model) : 0.8528
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 3.0043 (weeks )
Biowin4 (Primary Survey Model) : 3.7205 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.4755
Biowin6 (MITI Non-Linear Model): 0.4404
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.7558
Ready Biodegradability Prediction: NO
Hydrocarbon Biodegradation (BioHCwin v1.01):
LOG BioHC Half-Life (days) : 0.6104
BioHC Half-Life (days) : 4.0778
Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
Vapor pressure (liquid/subcooled): 8.23E+003 Pa (61.7 mm Hg)
Log Koa (Koawin est ): 3.242
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 3.65E-010
Octanol/air (Koa) model: 4.29E-010
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 1.32E-008
Mackay model : 2.92E-008
Octanol/air (Koa) model: 3.43E-008
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 2.7791 E-12 cm3/molecule-sec
Half-Life = 3.849 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 46.185 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Reaction With Nitrate Radicals May Be Important!
Fraction sorbed to airborne particulates (phi):
2.12E-008 (Junge-Pankow, Mackay avg)
3.43E-008 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 63.26 L/kg (MCI method)
Log Koc: 1.801 (MCI method)
Koc : 26.48 L/kg (Kow method)
Log Koc: 1.423 (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 = 0.750 (BCF = 5.628 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.7431 days (HL = 0.1807 days)
Log BCF Arnot-Gobas method (upper trophic) = 0.682 (BCF = 4.804)
Log BAF Arnot-Gobas method (upper trophic) = 0.682 (BAF = 4.804)
log Kow used: 1.64 (estimated)
Volatilization from Water:
Henry LC: 0.000611 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 1.858 hours
Half-Life from Model Lake : 99 hours (4.125 days)
Removal In Wastewater Treatment:
Total removal: 22.55 percent
Total biodegradation: 0.08 percent
Total sludge adsorption: 1.59 percent
Total to Air: 20.88 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 15 92.4 1000
Water 30.6 360 1000
Soil 54.2 720 1000
Sediment 0.135 3.24e+003 0
Persistence Time: 247 hr