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CAS Number: 156953-82-1

SMILES : COC1=NC(=O)c2c(S1)nc3ccccc32

CHEM :

MOL FOR: C11 H8 N2 O2 S1

MOL WT : 232.26

------------------------------ 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) = 2.84

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

Boiling Pt (deg C): 426.92 (Adapted Stein & Brown method)

Melting Pt (deg C): 178.46 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 4.64E-008 (Modified Grain method)

VP (Pa, 25 deg C) : 6.19E-006 (Modified Grain method)

Subcooled liquid VP: 1.83E-006 mm Hg (25 deg C, Mod-Grain method)

: 0.000244 Pa (25 deg C, Mod-Grain method)

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

Water Solubility at 25 deg C (mg/L): 111.4

log Kow used: 2.84 (estimated)

no-melting pt equation used

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 1307.8 mg/L

ECOSAR Class Program (ECOSAR v1.11):

Class(es) found:

Amides

Pyrazoles/Pyrroles

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

Bond Method : 2.64E-014 atm-m3/mole (2.68E-009 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: 1.273E-010 atm-m3/mole (1.290E-005 Pa-m3/mole)

VP: 4.64E-008 mm Hg (source: MPBPVP)

WS: 111 mg/L (source: WSKOWWIN)

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

Log Kow used: 2.84 (KowWin est)

Log Kaw used: -11.967 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 14.807

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 0.6370

Biowin2 (Non-Linear Model) : 0.4282

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 2.6859 (weeks-months)

Biowin4 (Primary Survey Model) : 3.5126 (days-weeks )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 0.0545

Biowin6 (MITI Non-Linear Model): 0.0246

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): 0.3748

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): 0.000244 Pa (1.83E-006 mm Hg)

Log Koa (Koawin est ): 14.807

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

Mackay model : 0.0123

Octanol/air (Koa) model: 157

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 0.308

Mackay model : 0.496

Octanol/air (Koa) model: 1

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

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 190.7802 E-12 cm3/molecule-sec

Half-Life = 0.056 Days (12-hr day; 1.5E6 OH/cm3)

Half-Life = 0.673 Hrs

Ozone Reaction:

No Ozone Reaction Estimation

Fraction sorbed to airborne particulates (phi):

0.402 (Junge-Pankow, Mackay avg)

1 (Koa method)

Note: the sorbed fraction may be resistant to atmospheric oxidation

Soil Adsorption Coefficient (KOCWIN v2.00):

Koc : 6169 L/kg (MCI method)

Log Koc: 3.790 (MCI method)

Koc : 254.3 L/kg (Kow method)

Log Koc: 2.405 (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 = 1.540 (BCF = 34.66 L/kg wet-wt)

Log Biotransformation Half-life (HL) = 0.1202 days (HL = 1.319 days)

Log BCF Arnot-Gobas method (upper trophic) = 1.812 (BCF = 64.91)

Log BAF Arnot-Gobas method (upper trophic) = 1.812 (BAF = 64.91)

log Kow used: 2.84 (estimated)

Volatilization from Water:

Henry LC: 2.64E-014 atm-m3/mole (estimated by Bond SAR Method)

Half-Life from Model River: 3.38E+010 hours (1.408E+009 days)

Half-Life from Model Lake : 3.687E+011 hours (1.536E+010 days)

Removal In Wastewater Treatment:

Total removal: 4.54 percent

Total biodegradation: 0.11 percent

Total sludge adsorption: 4.42 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 2.99e-007 1.35 1000

Water 10.7 900 1000

Soil 85.5 1.8e+003 1000

Sediment 3.81 8.1e+003 0

Persistence Time: 1.91e+003 hr

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