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CAS Number: 38205-55-9
SMILES : Cc1c(scn1)C(=O)C
CHEM :
MOL FOR: C6 H7 N1 O1 S1
MOL WT : 141.19
------------------------------ 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) = 1.22
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 228.02 (Adapted Stein & Brown method)
Melting Pt (deg C): 45.82 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.0526 (Modified Grain method)
VP (Pa, 25 deg C) : 7.01 (Modified Grain method)
Subcooled liquid VP: 0.0815 mm Hg (25 deg C, Mod-Grain method)
: 10.9 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 7504
log Kow used: 1.22 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 39200 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Neutral Organics
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 7.70E-009 atm-m3/mole (7.80E-004 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: 1.302E-006 atm-m3/mole (1.319E-001 Pa-m3/mole)
VP: 0.0526 mm Hg (source: MPBPVP)
WS: 7.5E+003 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 1.22 (KowWin est)
Log Kaw used: -6.502 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 7.722
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.7418
Biowin2 (Non-Linear Model) : 0.7555
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.7898 (weeks )
Biowin4 (Primary Survey Model) : 3.5533 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.4599
Biowin6 (MITI Non-Linear Model): 0.4329
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.1026
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): 10.9 Pa (0.0815 mm Hg)
Log Koa (Koawin est ): 7.722
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 2.76E-007
Octanol/air (Koa) model: 1.29E-005
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 9.97E-006
Mackay model : 2.21E-005
Octanol/air (Koa) model: 0.00103
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 1.8025 E-12 cm3/molecule-sec
Half-Life = 5.934 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 71.209 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
1.6E-005 (Junge-Pankow, Mackay avg)
0.00103 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 46.58 L/kg (MCI method)
Log Koc: 1.668 (MCI method)
Koc : 62.45 L/kg (Kow method)
Log Koc: 1.796 (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 = -0.113 (BCF = 0.7717 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -1.5423 days (HL = 0.02868 days)
Log BCF Arnot-Gobas method (upper trophic) = 0.249 (BCF = 1.775)
Log BAF Arnot-Gobas method (upper trophic) = 0.249 (BAF = 1.775)
log Kow used: 1.22 (estimated)
Volatilization from Water:
Henry LC: 7.7E-009 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 9.035E+004 hours (3765 days)
Half-Life from Model Lake : 9.857E+005 hours (4.107E+004 days)
Removal In Wastewater Treatment:
Total removal: 1.91 percent
Total biodegradation: 0.09 percent
Total sludge adsorption: 1.82 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 0.142 142 1000
Water 22.4 360 1000
Soil 77.4 720 1000
Sediment 0.0842 3.24e+003 0
Persistence Time: 703 hr