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CAS Number: 17573-92-1
SMILES : COc1ccsc1
CHEM :
MOL FOR: C5 H6 O1 S1
MOL WT : 114.16
------------------------------ 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) = 1.89
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 159.94 (Adapted Stein & Brown method)
Melting Pt (deg C): -9.23 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 2.52 (Mean VP of Antoine & Grain methods)
VP (Pa, 25 deg C) : 336 (Mean VP of Antoine & Grain methods)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 2540
log Kow used: 1.89 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 2299.3 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Thiophenes
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 1.73E-004 atm-m3/mole (1.75E+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: 1.490E-004 atm-m3/mole (1.510E+001 Pa-m3/mole)
VP: 2.52 mm Hg (source: MPBPVP)
WS: 2.54E+003 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 1.89 (KowWin est)
Log Kaw used: -2.150 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 4.040
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.8251
Biowin2 (Non-Linear Model) : 0.9743
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.8888 (weeks )
Biowin4 (Primary Survey Model) : 3.7601 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.5928
Biowin6 (MITI Non-Linear Model): 0.7176
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.6482
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): 305 Pa (2.29 mm Hg)
Log Koa (Koawin est ): 4.040
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 9.83E-009
Octanol/air (Koa) model: 2.69E-009
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 3.55E-007
Mackay model : 7.86E-007
Octanol/air (Koa) model: 2.15E-007
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 105.9321 E-12 cm3/molecule-sec
Half-Life = 0.101 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 1.212 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
5.7E-007 (Junge-Pankow, Mackay avg)
2.15E-007 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 51.26 L/kg (MCI method)
Log Koc: 1.710 (MCI method)
Koc : 106.3 L/kg (Kow method)
Log Koc: 2.026 (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 = 0.917 (BCF = 8.255 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.6299 days (HL = 0.2345 days)
Log BCF Arnot-Gobas method (upper trophic) = 0.900 (BCF = 7.934)
Log BAF Arnot-Gobas method (upper trophic) = 0.900 (BAF = 7.934)
log Kow used: 1.89 (estimated)
Volatilization from Water:
Henry LC: 0.000173 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 4.706 hours
Half-Life from Model Lake : 140.9 hours (5.872 days)
Removal In Wastewater Treatment:
Total removal: 9.82 percent
Total biodegradation: 0.09 percent
Total sludge adsorption: 1.93 percent
Total to Air: 7.79 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.596 2.42 1000
Water 30.8 360 1000
Soil 68.5 720 1000
Sediment 0.122 3.24e+003 0
Persistence Time: 301 hr