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CAS Number: 1120-59-8
SMILES : S(C=C1)CC1
CHEM : THIOPHENE, 2,3-DIHYDRO-
MOL FOR: C4 H6 S1
MOL WT : 86.15
------------------------------ 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) = 1.88
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 108.88 (Adapted Stein & Brown method)
Melting Pt (deg C): -47.53 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 22.2 (Mean VP of Antoine & Grain methods)
VP (Pa, 25 deg C) : 2.95E+003 (Mean VP of Antoine & Grain methods)
BP (exp database): 112.1 deg C
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 3162
log Kow used: 1.88 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 6517.9 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Neutral Organics
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 1.52E-003 atm-m3/mole (1.54E+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: 7.959E-004 atm-m3/mole (8.064E+001 Pa-m3/mole)
VP: 22.2 mm Hg (source: MPBPVP)
WS: 3.16E+003 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 1.88 (KowWin est)
Log Kaw used: -1.207 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 3.087
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.7065
Biowin2 (Non-Linear Model) : 0.8564
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 3.0088 (weeks )
Biowin4 (Primary Survey Model) : 3.7234 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.5077
Biowin6 (MITI Non-Linear Model): 0.6384
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.4490
Ready Biodegradability Prediction: YES
Hydrocarbon Biodegradation (BioHCwin v1.01):
LOG BioHC Half-Life (days) : 0.9140
BioHC Half-Life (days) : 8.2039
Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
Vapor pressure (liquid/subcooled): 2.77E+003 Pa (20.8 mm Hg)
Log Koa (Koawin est ): 3.087
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 1.08E-009
Octanol/air (Koa) model: 3E-010
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 3.91E-008
Mackay model : 8.65E-008
Octanol/air (Koa) model: 2.4E-008
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 64.5702 E-12 cm3/molecule-sec
Half-Life = 0.166 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 1.988 Hrs
Ozone Reaction:
OVERALL Ozone Rate Constant = 1.137500 E-17 cm3/molecule-sec
Half-Life = 1.007 Days (at 7E11 mol/cm3)
Half-Life = 24.179 Hrs
Fraction sorbed to airborne particulates (phi):
6.28E-008 (Junge-Pankow, Mackay avg)
2.4E-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 : 42.78 L/kg (Kow method)
Log Koc: 1.631 (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 = 0.906 (BCF = 8.061 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.7905 days (HL = 0.162 days)
Log BCF Arnot-Gobas method (upper trophic) = 0.861 (BCF = 7.253)
Log BAF Arnot-Gobas method (upper trophic) = 0.861 (BAF = 7.253)
log Kow used: 1.88 (estimated)
Volatilization from Water:
Henry LC: 0.00152 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 1.305 hours
Half-Life from Model Lake : 92.06 hours (3.836 days)
Removal In Wastewater Treatment:
Total removal: 39.45 percent
Total biodegradation: 0.07 percent
Total sludge adsorption: 1.43 percent
Total to Air: 37.95 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 2.15 3.41 1000
Water 42.9 360 1000
Soil 54.7 720 1000
Sediment 0.218 3.24e+003 0
Persistence Time: 157 hr