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CAS Number: 20582-55-2
SMILES : CCOC(=O)c1c(ncs1)C
CHEM :
MOL FOR: C7 H9 N1 O2 S1
MOL WT : 171.22
------------------------------ EPI SUMMARY (v4.10) --------------------------
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) = 1.87
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 251.47 (Adapted Stein & Brown method)
Melting Pt (deg C): 57.01 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.0125 (Modified Grain method)
VP (Pa, 25 deg C) : 1.66 (Modified Grain method)
Subcooled liquid VP: 0.0247 mm Hg (25 deg C, Mod-Grain method)
: 3.29 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 1545
log Kow used: 1.87 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 6921.7 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Esters
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 3.62E-008 atm-m3/mole (3.66E-003 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: 1.823E-006 atm-m3/mole (1.847E-001 Pa-m3/mole)
VP: 0.0125 mm Hg (source: MPBPVP)
WS: 1.55E+003 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 1.87 (KowWin est)
Log Kaw used: -5.830 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 7.700
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.8949
Biowin2 (Non-Linear Model) : 0.9947
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.8862 (weeks )
Biowin4 (Primary Survey Model) : 3.7611 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.6460
Biowin6 (MITI Non-Linear Model): 0.7120
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.4872
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): 3.29 Pa (0.0247 mm Hg)
Log Koa (Koawin est ): 7.700
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 9.11E-007
Octanol/air (Koa) model: 1.23E-005
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 3.29E-005
Mackay model : 7.29E-005
Octanol/air (Koa) model: 0.000983
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 2.3525 E-12 cm3/molecule-sec
Half-Life = 4.547 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 54.560 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
5.29E-005 (Junge-Pankow, Mackay avg)
0.000983 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 110 L/kg (MCI method)
Log Koc: 2.041 (MCI method)
Koc : 78.32 L/kg (Kow method)
Log Koc: 1.894 (Kow method)
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:
Total Kb for pH > 8 at 25 deg C : 3.776E-002 L/mol-sec
Kb Half-Life at pH 8: 212.462 days
Kb Half-Life at pH 7: 5.817 years
(Total Kb applies only to esters, carbmates, alkyl halides)
Bioaccumulation Estimates (BCFBAF v3.01):
Log BCF from regression-based method = 0.899 (BCF = 7.917 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -1.9772 days (HL = 0.01054 days)
Log BCF Arnot-Gobas method (upper trophic) = 0.386 (BCF = 2.431)
Log BAF Arnot-Gobas method (upper trophic) = 0.386 (BAF = 2.431)
log Kow used: 1.87 (estimated)
Volatilization from Water:
Henry LC: 3.62E-008 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 2.116E+004 hours (881.9 days)
Half-Life from Model Lake : 2.31E+005 hours (9625 days)
Removal In Wastewater Treatment:
Total removal: 2.14 percent
Total biodegradation: 0.09 percent
Total sludge adsorption: 2.05 percent
Total to Air: 0.00 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.56 109 1000
Water 20.1 360 1000
Soil 79.2 720 1000
Sediment 0.125 3.24e+003 0
Persistence Time: 693 hr