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CAS Number: 22720-75-8

SMILES : c12sc(C(=O)C)cc1cccc2

CHEM :

MOL FOR: C10 H8 O1 S1

MOL WT : 176.23

------------------------------ 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): 304.60 (Adapted Stein & Brown method)

Melting Pt (deg C): 86.49 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 0.000393 (Modified Grain method)

VP (Pa, 25 deg C) : 0.0524 (Modified Grain method)

Subcooled liquid VP: 0.00153 mm Hg (25 deg C, Mod-Grain method)

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

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

Water Solubility at 25 deg C (mg/L): 301.4

log Kow used: 2.67 (estimated)

no-melting pt equation used

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 398.97 mg/L

ECOSAR Class Program (ECOSAR v1.11):

Class(es) found:

Neutral Organics

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

Bond Method : 5.20E-007 atm-m3/mole (5.27E-002 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: 3.024E-007 atm-m3/mole (3.064E-002 Pa-m3/mole)

VP: 0.000393 mm Hg (source: MPBPVP)

WS: 301 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: -4.672 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 7.342

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 0.6705

Biowin2 (Non-Linear Model) : 0.5133

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 2.7872 (weeks )

Biowin4 (Primary Survey Model) : 3.5713 (days-weeks )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 0.3471

Biowin6 (MITI Non-Linear Model): 0.2482

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): -0.1125

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): 0.204 Pa (0.00153 mm Hg)

Log Koa (Koawin est ): 7.342

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

Mackay model : 1.47E-005

Octanol/air (Koa) model: 5.4E-006

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 0.000531

Mackay model : 0.00118

Octanol/air (Koa) model: 0.000431

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

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 27.4497 E-12 cm3/molecule-sec

Half-Life = 0.390 Days (12-hr day; 1.5E6 OH/cm3)

Half-Life = 4.676 Hrs

Ozone Reaction:

No Ozone Reaction Estimation

Fraction sorbed to airborne particulates (phi):

0.000853 (Junge-Pankow, Mackay avg)

0.000431 (Koa method)

Note: the sorbed fraction may be resistant to atmospheric oxidation

Soil Adsorption Coefficient (KOCWIN v2.00):

Koc : 301.4 L/kg (MCI method)

Log Koc: 2.479 (MCI method)

Koc : 395.9 L/kg (Kow method)

Log Koc: 2.598 (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 = 0.843 (BCF = 6.973 L/kg wet-wt)

Log Biotransformation Half-life (HL) = -0.7065 days (HL = 0.1966 days)

Log BCF Arnot-Gobas method (upper trophic) = 1.476 (BCF = 29.91)

Log BAF Arnot-Gobas method (upper trophic) = 1.476 (BAF = 29.91)

log Kow used: 2.67 (estimated)

Volatilization from Water:

Henry LC: 5.2E-007 atm-m3/mole (estimated by Bond SAR Method)

Half-Life from Model River: 1496 hours (62.34 days)

Half-Life from Model Lake : 1.643E+004 hours (684.7 days)

Removal In Wastewater Treatment:

Total removal: 3.71 percent

Total biodegradation: 0.11 percent

Total sludge adsorption: 3.58 percent

Total to Air: 0.03 percent

(using 10000 hr Bio P,A,S)

Level III Fugacity Model:

Mass Amount Half-Life Emissions

(percent) (hr) (kg/hr)

Air 0.79 9.35 1000

Water 25.1 360 1000

Soil 73.8 720 1000

Sediment 0.328 3.24e+003 0

Persistence Time: 474 hr

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