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CAS Num: 000110-01-0
SMILES : S(CCC1)C1
CHEM : Thiophene, tetrahydro-
MOL FOR: C4 H8 S1
MOL WT : 88.17
------------------------------ 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) = 1.79
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.43):
Boiling Pt (deg C): 105.76 (Adapted Stein & Brown method)
Melting Pt (deg C): -48.82 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 15 (Mean VP of Antoine & Grain methods)
VP (Pa, 25 deg C) : 2E+003 (Mean VP of Antoine & Grain methods)
MP (exp database): -96.1 deg C
BP (exp database): 121.0 deg C
VP (exp database): 1.84E+01 mm Hg (2.45E+003 Pa) at 25 deg C
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 3730
log Kow used: 1.79 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 5914.6 mg/L
ECOSAR Class Program (ECOSAR v1.00):
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: 2.39E-004 atm-m3/mole (2.42E+001 Pa-m3/mole)
For Henry LC Comparison Purposes:
User-Entered Henry LC: not entered
Henrys LC [via VP/WSol estimate using User-Entered or Estimated values]:
HLC: 4.665E-004 atm-m3/mole (4.727E+001 Pa-m3/mole)
VP: 15 mm Hg (source: MPBPVP)
WS: 3.73E+003 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 1.79 (KowWin est)
Log Kaw used: -1.602 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 3.392
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) : 0.5287
Biowin6 (MITI Non-Linear Model): 0.7164
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.3560
Ready Biodegradability Prediction: YES
Hydrocarbon Biodegradation (BioHCwin v1.01):
LOG BioHC Half-Life (days) : 1.1048
BioHC Half-Life (days) : 12.7303
Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
Vapor pressure (liquid/subcooled): 2.45E+003 Pa (18.4 mm Hg)
Log Koa (Koawin est ): 3.392
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 1.22E-009
Octanol/air (Koa) model: 6.05E-010
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 4.42E-008
Mackay model : 9.78E-008
Octanol/air (Koa) model: 4.84E-008
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 14.9785 E-12 cm3/molecule-sec
Half-Life = 0.714 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 8.569 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Reaction With Nitrate Radicals May Be Important!
Fraction sorbed to airborne particulates (phi):
7.1E-008 (Junge-Pankow, Mackay avg)
4.84E-008 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 79.99 L/kg (MCI method)
Log Koc: 1.903 (MCI method)
Koc : 35.74 L/kg (Kow method)
Log Koc: 1.553 (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 = 0.847 (BCF = 7.036 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.8284 days (HL = 0.1485 days)
Log BCF Arnot-Gobas method (upper trophic) = 0.783 (BCF = 6.065)
Log BAF Arnot-Gobas method (upper trophic) = 0.783 (BAF = 6.065)
log Kow used: 1.79 (estimated)
Volatilization from Water:
Henry LC: 0.000239 atm-m3/mole (estimated by Group SAR Method)
Half-Life from Model River: 3.258 hours
Half-Life from Model Lake : 114.3 hours (4.762 days)
Removal In Wastewater Treatment:
Total removal: 12.09 percent
Total biodegradation: 0.09 percent
Total sludge adsorption: 1.83 percent
Total to Air: 10.17 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 1.97 8.84 1000
Water 27.8 360 1000
Soil 70 720 1000
Sediment 0.141 3.24e+003 0
Persistence Time: 310 hr