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CAS Number: 133761-64-5

SMILES : CSC(=S)NCC1(c2ccccc2NC1(=O))O

CHEM :

MOL FOR: C11 H12 N2 O2 S2

MOL WT : 268.35

------------------------------ 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) = 0.50

Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):

Boiling Pt (deg C): 473.06 (Adapted Stein & Brown method)

Melting Pt (deg C): 200.02 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 1.75E-011 (Modified Grain method)

VP (Pa, 25 deg C) : 2.34E-009 (Modified Grain method)

Subcooled liquid VP: 1.23E-009 mm Hg (25 deg C, Mod-Grain method)

: 1.64E-007 Pa (25 deg C, Mod-Grain method)

Water Solubility Estimate from Log Kow (WSKOW v1.42):

Water Solubility at 25 deg C (mg/L): 6996

log Kow used: 0.50 (estimated)

no-melting pt equation used

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 1e+006 mg/L

ECOSAR Class Program (ECOSAR v1.11):

Class(es) found:

Benzyl Alcohols

Amides

Thiocarbamate, Di(Substit)

Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:

Bond Method : 3.38E-013 atm-m3/mole (3.43E-008 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: 8.832E-016 atm-m3/mole (8.949E-011 Pa-m3/mole)

VP: 1.75E-011 mm Hg (source: MPBPVP)

WS: 7E+003 mg/L (source: WSKOWWIN)

Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:

Log Kow used: 0.50 (KowWin est)

Log Kaw used: -10.860 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 11.360

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 0.7256

Biowin2 (Non-Linear Model) : 0.7642

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 2.2931 (weeks-months)

Biowin4 (Primary Survey Model) : 3.7062 (days-weeks )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 0.1473

Biowin6 (MITI Non-Linear Model): 0.0699

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): -0.5013

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): 1.64E-007 Pa (1.23E-009 mm Hg)

Log Koa (Koawin est ): 11.360

Kp (particle/gas partition coef. (m3/ug)):

Mackay model : 18.3

Octanol/air (Koa) model: 0.0562

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 0.998

Mackay model : 0.999

Octanol/air (Koa) model: 0.818

Atmospheric Oxidation (25 deg C) [AopWin v1.92]:

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 114.6726 E-12 cm3/molecule-sec

Half-Life = 0.093 Days (12-hr day; 1.5E6 OH/cm3)

Half-Life = 1.119 Hrs

Ozone Reaction:

No Ozone Reaction Estimation

Fraction sorbed to airborne particulates (phi):

0.999 (Junge-Pankow, Mackay avg)

0.818 (Koa method)

Note: the sorbed fraction may be resistant to atmospheric oxidation

Soil Adsorption Coefficient (KOCWIN v2.00):

Koc : 84.43 L/kg (MCI method)

Log Koc: 1.926 (MCI method)

Koc : 104.3 L/kg (Kow method)

Log Koc: 2.018 (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 = 0.500 (BCF = 3.162 L/kg wet-wt)

Log Biotransformation Half-life (HL) = -2.3374 days (HL = 0.004598 days)

Log BCF Arnot-Gobas method (upper trophic) = -0.021 (BCF = 0.9528)

Log BAF Arnot-Gobas method (upper trophic) = -0.021 (BAF = 0.9528)

log Kow used: 0.50 (estimated)

Volatilization from Water:

Henry LC: 3.38E-013 atm-m3/mole (estimated by Bond SAR Method)

Half-Life from Model River: 2.838E+009 hours (1.182E+008 days)

Half-Life from Model Lake : 3.096E+010 hours (1.29E+009 days)

Removal In Wastewater Treatment:

Total removal: 1.86 percent

Total biodegradation: 0.09 percent

Total sludge adsorption: 1.77 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 0.00273 2.24 1000

Water 18.3 900 1000

Soil 81.6 1.8e+003 1000

Sediment 0.109 8.1e+003 0

Persistence Time: 1.55e+003 hr

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