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CAS Number: 35250-77-2

SMILES : c1cc(sc1)Cc2ccc(s2)C=O

CHEM :

MOL FOR: C10 H8 O1 S2

MOL WT : 208.29

------------------------------ 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) = 3.61

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

Boiling Pt (deg C): 334.30 (Adapted Stein & Brown method)

Melting Pt (deg C): 110.42 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 4.48E-005 (Modified Grain method)

VP (Pa, 25 deg C) : 0.00598 (Modified Grain method)

Subcooled liquid VP: 0.00031 mm Hg (25 deg C, Mod-Grain method)

: 0.0413 Pa (25 deg C, Mod-Grain method)

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

Water Solubility at 25 deg C (mg/L): 33.04

log Kow used: 3.61 (estimated)

no-melting pt equation used

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 68.761 mg/L

ECOSAR Class Program (ECOSAR v1.11):

Class(es) found:

Aldehydes (Mono)

Thiophenes

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

Bond Method : 3.53E-007 atm-m3/mole (3.58E-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: 3.716E-007 atm-m3/mole (3.765E-002 Pa-m3/mole)

VP: 4.48E-005 mm Hg (source: MPBPVP)

WS: 33 mg/L (source: WSKOWWIN)

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

Log Kow used: 3.61 (KowWin est)

Log Kaw used: -4.841 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 8.451

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 0.9877

Biowin2 (Non-Linear Model) : 0.9996

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 2.6863 (weeks-months)

Biowin4 (Primary Survey Model) : 3.6753 (days-weeks )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 0.4893

Biowin6 (MITI Non-Linear Model): 0.4334

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): 0.3597

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): 0.0413 Pa (0.00031 mm Hg)

Log Koa (Koawin est ): 8.451

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

Mackay model : 7.26E-005

Octanol/air (Koa) model: 6.93E-005

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 0.00261

Mackay model : 0.00577

Octanol/air (Koa) model: 0.00552

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

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 49.2908 E-12 cm3/molecule-sec

Half-Life = 0.217 Days (12-hr day; 1.5E6 OH/cm3)

Half-Life = 2.604 Hrs

Ozone Reaction:

No Ozone Reaction Estimation

Fraction sorbed to airborne particulates (phi):

0.00419 (Junge-Pankow, Mackay avg)

0.00552 (Koa method)

Note: the sorbed fraction may be resistant to atmospheric oxidation

Soil Adsorption Coefficient (KOCWIN v2.00):

Koc : 209.8 L/kg (MCI method)

Log Koc: 2.322 (MCI method)

Koc : 492.7 L/kg (Kow method)

Log Koc: 2.693 (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 = 2.046 (BCF = 111.2 L/kg wet-wt)

Log Biotransformation Half-life (HL) = -0.2572 days (HL = 0.553 days)

Log BCF Arnot-Gobas method (upper trophic) = 2.178 (BCF = 150.5)

Log BAF Arnot-Gobas method (upper trophic) = 2.178 (BAF = 150.5)

log Kow used: 3.61 (estimated)

Volatilization from Water:

Henry LC: 3.53E-007 atm-m3/mole (estimated by Bond SAR Method)

Half-Life from Model River: 2395 hours (99.8 days)

Half-Life from Model Lake : 2.625E+004 hours (1094 days)

Removal In Wastewater Treatment:

Total removal: 15.80 percent

Total biodegradation: 0.21 percent

Total sludge adsorption: 15.58 percent

Total to Air: 0.02 percent

(using 10000 hr Bio P,A,S)

Level III Fugacity Model:

Mass Amount Half-Life Emissions

(percent) (hr) (kg/hr)

Air 0.224 5.21 1000

Water 20.9 900 1000

Soil 78.6 1.8e+003 1000

Sediment 0.256 8.1e+003 0

Persistence Time: 1.01e+003 hr

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