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CAS Number: 2379-74-0

SMILES : O=C(c(c(S1)cc(c2)CL)c2C)C1=C(Sc(c3c(cc4CL)C)c4)C3(=O)

CHEM : Benzo b thiophen-3(2H)-one, 6-chloro-2-(6-chloro-4-methyl-3-oxobenzo

b thien-2(3H)-ylidene)-4-methyl-

MOL FOR: C18 H10 CL2 O2 S2

MOL WT : 393.30

------------------------------ EPI SUMMARY (v4.10) --------------------------

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

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

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

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

Physical Property Inputs:

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

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

Log Octanol-Water Partition Coef (SRC):

Log Kow (KOWWIN v1.68 estimate) = 5.92

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

Boiling Pt (deg C): 517.30 (Adapted Stein & Brown method)

Melting Pt (deg C): 220.68 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 8.1E-011 (Modified Grain method)

VP (Pa, 25 deg C) : 1.08E-008 (Modified Grain method)

VP (exp database): 3.00E-14 mm Hg (4.00E-012 Pa) at 25 deg C

Subcooled liquid VP: 2.58E-012 mm Hg (25 deg C, exp database VP )

: 3.45E-010 Pa (25 deg C, exp database VP )

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

Water Solubility at 25 deg C (mg/L): 0.0299

log Kow used: 5.92 (estimated)

no-melting pt equation used

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 0.0015079 mg/L

ECOSAR Class Program (ECOSAR v1.00):

Class(es) found:

Vinyl/Allyl Ketones

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

Bond Method : 3.05E-013 atm-m3/mole (3.09E-008 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: 1.402E-009 atm-m3/mole (1.420E-004 Pa-m3/mole)

VP: 8.1E-011 mm Hg (source: MPBPVP)

WS: 0.0299 mg/L (source: WSKOWWIN)

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

Log Kow used: 5.92 (KowWin est)

Log Kaw used: -10.904 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 16.824

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 0.3185

Biowin2 (Non-Linear Model) : 0.0017

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 1.7222 (recalcitrant)

Biowin4 (Primary Survey Model) : 2.7681 (weeks )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : -0.0943

Biowin6 (MITI Non-Linear Model): 0.0015

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): -1.8775

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): 3.44E-010 Pa (2.58E-012 mm Hg)

Log Koa (Koawin est ): 16.824

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

Mackay model : 8.72E+003

Octanol/air (Koa) model: 1.64E+004

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 1

Mackay model : 1

Octanol/air (Koa) model: 1

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

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 55.8361 E-12 cm3/molecule-sec

Half-Life = 0.192 Days (12-hr day; 1.5E6 OH/cm3)

Half-Life = 2.299 Hrs

Ozone Reaction:

OVERALL Ozone Rate Constant = 0.175000 E-17 cm3/molecule-sec

Half-Life = 6.549 Days (at 7E11 mol/cm3)

Fraction sorbed to airborne particulates (phi):

1 (Junge-Pankow, Mackay avg)

1 (Koa method)

Note: the sorbed fraction may be resistant to atmospheric oxidation

Soil Adsorption Coefficient (KOCWIN v2.00):

Koc : 1.842E+004 L/kg (MCI method)

Log Koc: 4.265 (MCI method)

Koc : 3.898E+004 L/kg (Kow method)

Log Koc: 4.591 (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 = 2.985 (BCF = 965.8 L/kg wet-wt)

Log Biotransformation Half-life (HL) = 1.0549 days (HL = 11.35 days)

Log BCF Arnot-Gobas method (upper trophic) = 3.536 (BCF = 3433)

Log BAF Arnot-Gobas method (upper trophic) = 4.216 (BAF = 1.643e+004)

log Kow used: 5.92 (estimated)

Volatilization from Water:

Henry LC: 3.05E-013 atm-m3/mole (estimated by Bond SAR Method)

Half-Life from Model River: 3.807E+009 hours (1.586E+008 days)

Half-Life from Model Lake : 4.153E+010 hours (1.73E+009 days)

Removal In Wastewater Treatment:

Total removal: 91.78 percent

Total biodegradation: 0.77 percent

Total sludge adsorption: 91.01 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 6.16e-005 4.47 1000

Water 3.42 4.32e+003 1000

Soil 89.3 8.64e+003 1000

Sediment 7.23 3.89e+004 0

Persistence Time: 8.75e+003 hr

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