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CAS Number: 1487-28-1
SMILES : COCc1cccs1
CHEM :
MOL FOR: C6 H8 O1 S1
MOL WT : 128.19
------------------------------ 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) = 1.60
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 181.15 (Adapted Stein & Brown method)
Melting Pt (deg C): 2.59 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.913 (Mean VP of Antoine & Grain methods)
VP (Pa, 25 deg C) : 122 (Mean VP of Antoine & Grain methods)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 4060
log Kow used: 1.60 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 8944.2 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Thiophenes
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 3.78E-005 atm-m3/mole (3.83E+000 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: 3.793E-005 atm-m3/mole (3.843E+000 Pa-m3/mole)
VP: 0.913 mm Hg (source: MPBPVP)
WS: 4.06E+003 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 1.60 (KowWin est)
Log Kaw used: -2.811 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 4.411
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.3392
Biowin2 (Non-Linear Model) : 0.0961
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.9072 (weeks )
Biowin4 (Primary Survey Model) : 3.6531 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.3016
Biowin6 (MITI Non-Linear Model): 0.2637
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.2056
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): 111 Pa (0.83 mm Hg)
Log Koa (Koawin est ): 4.411
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 2.71E-008
Octanol/air (Koa) model: 6.32E-009
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 9.79E-007
Mackay model : 2.17E-006
Octanol/air (Koa) model: 5.06E-007
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 30.2076 E-12 cm3/molecule-sec
Half-Life = 0.354 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 4.249 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
1.57E-006 (Junge-Pankow, Mackay avg)
5.06E-007 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 59.96 L/kg (MCI method)
Log Koc: 1.778 (MCI method)
Koc : 52.42 L/kg (Kow method)
Log Koc: 1.720 (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 = 0.719 (BCF = 5.241 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -1.0482 days (HL = 0.0895 days)
Log BCF Arnot-Gobas method (upper trophic) = 0.594 (BCF = 3.923)
Log BAF Arnot-Gobas method (upper trophic) = 0.594 (BAF = 3.923)
log Kow used: 1.60 (estimated)
Volatilization from Water:
Henry LC: 3.78E-005 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 18.69 hours
Half-Life from Model Lake : 298.8 hours (12.45 days)
Removal In Wastewater Treatment:
Total removal: 3.98 percent
Total biodegradation: 0.09 percent
Total sludge adsorption: 1.88 percent
Total to Air: 2.01 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 1.12 8.5 1000
Water 29.3 360 1000
Soil 69.5 720 1000
Sediment 0.125 3.24e+003 0
Persistence Time: 392 hr