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CAS Number: 57556-08-8
SMILES : Cc1cc(c(s1)C)OC
CHEM :
MOL FOR: C7 H10 O1 S1
MOL WT : 142.22
------------------------------ 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) = 2.99
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 201.43 (Adapted Stein & Brown method)
Melting Pt (deg C): 26.67 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.297 (Modified Grain method)
VP (Pa, 25 deg C) : 39.6 (Modified Grain method)
Subcooled liquid VP: 0.308 mm Hg (25 deg C, Mod-Grain method)
: 41 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 229.8
log Kow used: 2.99 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 254.86 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Thiophenes
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 2.11E-004 atm-m3/mole (2.14E+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: 2.419E-004 atm-m3/mole (2.451E+001 Pa-m3/mole)
VP: 0.297 mm Hg (source: MPBPVP)
WS: 230 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 2.99 (KowWin est)
Log Kaw used: -2.064 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 5.054
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.9211
Biowin2 (Non-Linear Model) : 0.9878
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.6771 (weeks-months)
Biowin4 (Primary Survey Model) : 3.5826 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.5758
Biowin6 (MITI Non-Linear Model): 0.6217
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.0956
Ready Biodegradability Prediction: NO
Hydrocarbon Biodegradation (BioHCwin v1.01):
Structure incompatible with current estimation method!
Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
Vapor pressure (liquid/subcooled): 41.1 Pa (0.308 mm Hg)
Log Koa (Koawin est ): 5.054
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 7.31E-008
Octanol/air (Koa) model: 2.78E-008
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 2.64E-006
Mackay model : 5.84E-006
Octanol/air (Koa) model: 2.22E-006
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 201.1016 E-12 cm3/molecule-sec
Half-Life = 0.053 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 0.638 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
4.24E-006 (Junge-Pankow, Mackay avg)
2.22E-006 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 134.6 L/kg (MCI method)
Log Koc: 2.129 (MCI method)
Koc : 431.4 L/kg (Kow method)
Log Koc: 2.635 (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 = 1.639 (BCF = 43.55 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.7164 days (HL = 0.1921 days)
Log BCF Arnot-Gobas method (upper trophic) = 1.646 (BCF = 44.3)
Log BAF Arnot-Gobas method (upper trophic) = 1.646 (BAF = 44.3)
log Kow used: 2.99 (estimated)
Volatilization from Water:
Henry LC: 0.000211 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 4.526 hours
Half-Life from Model Lake : 149.4 hours (6.224 days)
Removal In Wastewater Treatment:
Total removal: 14.15 percent
Total biodegradation: 0.11 percent
Total sludge adsorption: 5.20 percent
Total to Air: 8.84 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.182 1.28 1000
Water 21.1 900 1000
Soil 78.6 1.8e+003 1000
Sediment 0.178 8.1e+003 0
Persistence Time: 595 hr