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CAS Num: 038205-60-6

SMILES : n1c(C)sc(C(=O)C)c1C


MOL FOR: C7 H9 N1 O1 S1

MOL WT : 155.22

------------------------------ EPI SUMMARY (v4.00) --------------------------

Physical Property Inputs:

Water Solubility (mg/L): ------

Vapor Pressure (mm Hg) : ------

Henry LC (atm-m3/mole) : ------

Log Kow (octanol-water): ------

Boiling Point (deg C) : ------

Melting Point (deg C) : ------

Log Octanol-Water Partition Coef (SRC):

Log Kow (KOWWIN v1.67 estimate) = 1.77

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

Boiling Pt (deg C): 246.16 (Adapted Stein & Brown method)

Melting Pt (deg C): 59.71 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 0.0154 (Modified Grain method)

VP (Pa, 25 deg C) : 2.05 (Modified Grain method)

Subcooled liquid VP: 0.0324 mm Hg (25 deg C, Mod-Grain method)

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

Water Solubility Estimate from Log Kow (WSKOW v1.41):

Water Solubility at 25 deg C (mg/L): 2223

log Kow used: 1.77 (estimated)

no-melting pt equation used

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 12855 mg/L

ECOSAR Class Program (ECOSAR v1.00):

Class(es) found:

Neutral Organics

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

Bond Method : 8.50E-009 atm-m3/mole (8.61E-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: 1.415E-006 atm-m3/mole (1.434E-001 Pa-m3/mole)

VP: 0.0154 mm Hg (source: MPBPVP)

WS: 2.22E+003 mg/L (source: WSKOWWIN)

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

Log Kow used: 1.77 (KowWin est)

Log Kaw used: -6.459 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 8.229

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 0.7898

Biowin2 (Non-Linear Model) : 0.8184

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 2.6840 (weeks-months)

Biowin4 (Primary Survey Model) : 3.4645 (days-weeks )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 0.4514

Biowin6 (MITI Non-Linear Model): 0.3804

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): -0.3789

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): 4.32 Pa (0.0324 mm Hg)

Log Koa (Koawin est ): 8.229

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

Mackay model : 6.94E-007

Octanol/air (Koa) model: 4.16E-005

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 2.51E-005

Mackay model : 5.56E-005

Octanol/air (Koa) model: 0.00332

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

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 1.7740 E-12 cm3/molecule-sec

Half-Life = 6.029 Days (12-hr day; 1.5E6 OH/cm3)

Half-Life = 72.352 Hrs

Ozone Reaction:

No Ozone Reaction Estimation

Fraction sorbed to airborne particulates (phi):

4.03E-005 (Junge-Pankow, Mackay avg)

0.00332 (Koa method)

Note: the sorbed fraction may be resistant to atmospheric oxidation

Soil Adsorption Coefficient (KOCWIN v2.00):

Koc : 74.73 L/kg (MCI method)

Log Koc: 1.873 (MCI method)

Koc : 125.8 L/kg (Kow method)

Log Koc: 2.100 (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 v3.00):

Log BCF from regression-based method = 0.249 (BCF = 1.772 L/kg wet-wt)

Log Biotransformation Half-life (HL) = -1.5856 days (HL = 0.02597 days)

Log BCF Arnot-Gobas method (upper trophic) = 0.528 (BCF = 3.375)

Log BAF Arnot-Gobas method (upper trophic) = 0.528 (BAF = 3.375)

log Kow used: 1.77 (estimated)

Volatilization from Water:

Henry LC: 8.5E-009 atm-m3/mole (estimated by Bond SAR Method)

Half-Life from Model River: 8.582E+004 hours (3576 days)

Half-Life from Model Lake : 9.363E+005 hours (3.901E+004 days)

Removal In Wastewater Treatment:

Total removal: 2.08 percent

Total biodegradation: 0.09 percent

Total sludge adsorption: 1.99 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 0.0726 145 1000

Water 19.1 900 1000

Soil 80.8 1.8e+003 1000

Sediment 0.105 8.1e+003 0

Persistence Time: 1.52e+003 hr

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