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CAS Number: 35250-67-0

SMILES : c1cn(c(c1)C(=O))Cc2cccs2


MOL FOR: C10 H9 N1 O1 S1

MOL WT : 191.25

------------------------------ 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) = 2.67

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

Boiling Pt (deg C): 317.50 (Adapted Stein & Brown method)

Melting Pt (deg C): 94.46 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 0.000163 (Modified Grain method)

VP (Pa, 25 deg C) : 0.0218 (Modified Grain method)

Subcooled liquid VP: 0.000767 mm Hg (25 deg C, Mod-Grain method)

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

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

Water Solubility at 25 deg C (mg/L): 253.5

log Kow used: 2.67 (estimated)

no-melting pt equation used

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 638.47 mg/L

ECOSAR Class Program (ECOSAR v1.11):

Class(es) found:

Aldehydes (Mono)



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

Bond Method : 2.12E-008 atm-m3/mole (2.14E-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: 1.618E-007 atm-m3/mole (1.640E-002 Pa-m3/mole)

VP: 0.000163 mm Hg (source: MPBPVP)

WS: 254 mg/L (source: WSKOWWIN)

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

Log Kow used: 2.67 (KowWin est)

Log Kaw used: -6.062 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 8.732

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 0.9411

Biowin2 (Non-Linear Model) : 0.9994

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 2.7989 (weeks )

Biowin4 (Primary Survey Model) : 3.7685 (days )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 0.5482

Biowin6 (MITI Non-Linear Model): 0.5853

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): 0.3787

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): 0.102 Pa (0.000767 mm Hg)

Log Koa (Koawin est ): 8.732

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

Mackay model : 2.93E-005

Octanol/air (Koa) model: 0.000132

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 0.00106

Mackay model : 0.00234

Octanol/air (Koa) model: 0.0105

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

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 97.2873 E-12 cm3/molecule-sec

Half-Life = 0.110 Days (12-hr day; 1.5E6 OH/cm3)

Half-Life = 1.319 Hrs

Ozone Reaction:

No Ozone Reaction Estimation

Reaction With Nitrate Radicals May Be Important!

Fraction sorbed to airborne particulates (phi):

0.0017 (Junge-Pankow, Mackay avg)

0.0105 (Koa method)

Note: the sorbed fraction may be resistant to atmospheric oxidation

Soil Adsorption Coefficient (KOCWIN v2.00):

Koc : 214 L/kg (MCI method)

Log Koc: 2.330 (MCI method)

Koc : 148.8 L/kg (Kow method)

Log Koc: 2.173 (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 = 1.430 (BCF = 26.89 L/kg wet-wt)

Log Biotransformation Half-life (HL) = -0.0553 days (HL = 0.8804 days)

Log BCF Arnot-Gobas method (upper trophic) = 1.644 (BCF = 44.03)

Log BAF Arnot-Gobas method (upper trophic) = 1.644 (BAF = 44.03)

log Kow used: 2.67 (estimated)

Volatilization from Water:

Henry LC: 2.12E-008 atm-m3/mole (estimated by Bond SAR Method)

Half-Life from Model River: 3.819E+004 hours (1591 days)

Half-Life from Model Lake : 4.168E+005 hours (1.737E+004 days)

Removal In Wastewater Treatment:

Total removal: 3.68 percent

Total biodegradation: 0.11 percent

Total sludge adsorption: 3.58 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 0.157 2.64 1000

Water 22.7 360 1000

Soil 76.9 720 1000

Sediment 0.228 3.24e+003 0

Persistence Time: 546 hr

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