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CAS Num: 001003-04-9
SMILES : O=C(CCS1)C1
CHEM : 3(2H)-Thiophenone, dihydro-
MOL FOR: C4 H6 O1 S1
MOL WT : 102.15
------------------------------ 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) = -0.26
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.43):
Boiling Pt (deg C): 169.33 (Adapted Stein & Brown method)
Melting Pt (deg C): 3.85 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 1.61 (Mean VP of Antoine & Grain methods)
VP (Pa, 25 deg C) : 215 (Mean VP of Antoine & Grain methods)
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 1.924e+005
log Kow used: -0.26 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 1.6725e+005 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Neutral Organics
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 2.33E-007 atm-m3/mole (2.36E-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: 1.125E-006 atm-m3/mole (1.140E-001 Pa-m3/mole)
VP: 1.61 mm Hg (source: MPBPVP)
WS: 1.92E+005 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: -0.26 (KowWin est)
Log Kaw used: -5.021 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 4.761
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.7057
Biowin2 (Non-Linear Model) : 0.7512
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.9509 (weeks )
Biowin4 (Primary Survey Model) : 3.6781 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.5852
Biowin6 (MITI Non-Linear Model): 0.7539
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.0842
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): 196 Pa (1.47 mm Hg)
Log Koa (Koawin est ): 4.761
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 1.53E-008
Octanol/air (Koa) model: 1.42E-008
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 5.53E-007
Mackay model : 1.22E-006
Octanol/air (Koa) model: 1.13E-006
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 23.9322 E-12 cm3/molecule-sec
Half-Life = 0.447 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 5.363 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Reaction With Nitrate Radicals May Be Important!
Fraction sorbed to airborne particulates (phi):
8.89E-007 (Junge-Pankow, Mackay avg)
1.13E-006 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 9.535 L/kg (MCI method)
Log Koc: 0.979 (MCI method)
Koc : 9.482 L/kg (Kow method)
Log Koc: 0.977 (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 = 0.500 (BCF = 3.162 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -1.7705 days (HL = 0.01696 days)
Log BCF Arnot-Gobas method (upper trophic) = -0.038 (BCF = 0.9166)
Log BAF Arnot-Gobas method (upper trophic) = -0.038 (BAF = 0.9166)
log Kow used: -0.26 (estimated)
Volatilization from Water:
Henry LC: 2.33E-007 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 2541 hours (105.9 days)
Half-Life from Model Lake : 2.78E+004 hours (1158 days)
Removal In Wastewater Treatment:
Total removal: 1.86 percent
Total biodegradation: 0.09 percent
Total sludge adsorption: 1.76 percent
Total to Air: 0.01 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 1 10.7 1000
Water 38.2 360 1000
Soil 60.7 720 1000
Sediment 0.0853 3.24e+003 0
Persistence Time: 408 hr