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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

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