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CAS Number: 38194-50-2

SMILES : CC2=C(CC(=O)(O))c1cc(F)ccc1C2=Cc3ccc(cc3)S(C)=O

CHEM : Sulindac

MOL FOR: C20 H17 F1 O3 S1

MOL WT : 356.41

------------------------------ 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) = 4.28

Log Kow (Exper. database match) = 3.42

Exper. Ref: SANGSTER (1993)

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

Boiling Pt (deg C): 512.07 (Adapted Stein & Brown method)

Melting Pt (deg C): 218.24 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 3.05E-010 (Modified Grain method)

VP (Pa, 25 deg C) : 4.07E-008 (Modified Grain method)

MP (exp database): 183 deg C

Subcooled liquid VP: 1.36E-008 mm Hg (25 deg C, Mod-Grain method)

: 1.81E-006 Pa (25 deg C, Mod-Grain method)

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

Water Solubility at 25 deg C (mg/L): 16.89

log Kow used: 3.42 (expkow database)

no-melting pt equation used

Water Sol (Exper. database match) = 3000 mg/L ( deg C)

Exper. Ref: MERCK INDEX (1996); pH 7

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 82.789 mg/L

ECOSAR Class Program (ECOSAR v1.11):

Class(es) found:

Neutral Organics-acid

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

Bond Method : 1.25E-015 atm-m3/mole (1.26E-010 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: 8.468E-012 atm-m3/mole (8.581E-007 Pa-m3/mole)

VP: 3.05E-010 mm Hg (source: MPBPVP)

WS: 16.9 mg/L (source: WSKOWWIN)

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

Log Kow used: 3.42 (exp database)

Log Kaw used: -13.292 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 16.712

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : -0.1594

Biowin2 (Non-Linear Model) : 0.0000

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 2.3692 (weeks-months)

Biowin4 (Primary Survey Model) : 3.7325 (days-weeks )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : -0.0357

Biowin6 (MITI Non-Linear Model): 0.0001

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): 0.1482

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): 1.81E-006 Pa (1.36E-008 mm Hg)

Log Koa (Koawin est ): 16.712

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

Mackay model : 1.65

Octanol/air (Koa) model: 1.26E+004

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 0.984

Mackay model : 0.993

Octanol/air (Koa) model: 1

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

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 349.9680 E-12 cm3/molecule-sec

Half-Life = 0.031 Days (12-hr day; 1.5E6 OH/cm3)

Half-Life = 22.005 Min

Ozone Reaction:

OVERALL Ozone Rate Constant = 59136.480469 E-17 cm3/molecule-sec

Half-Life = 0.000 Days (at 7E11 mol/cm3)

Half-Life = 0.028 Min

Fraction sorbed to airborne particulates (phi):

0.988 (Junge-Pankow, Mackay avg)

1 (Koa method)

Note: the sorbed fraction may be resistant to atmospheric oxidation

Soil Adsorption Coefficient (KOCWIN v2.00):

Koc : 9441 L/kg (MCI method)

Log Koc: 3.975 (MCI method)

Koc : 138.8 L/kg (Kow method)

Log Koc: 2.142 (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 = 0.500 (BCF = 3.162 L/kg wet-wt)

Log Biotransformation Half-life (HL) = 1.3762 days (HL = 23.78 days)

Log BCF Arnot-Gobas method (upper trophic) = 2.434 (BCF = 272)

Log BAF Arnot-Gobas method (upper trophic) = 2.451 (BAF = 282.4)

log Kow used: 3.42 (expkow database)

Volatilization from Water:

Henry LC: 1.25E-015 atm-m3/mole (estimated by Bond SAR Method)

Half-Life from Model River: 8.843E+011 hours (3.684E+010 days)

Half-Life from Model Lake : 9.646E+012 hours (4.019E+011 days)

Removal In Wastewater Treatment:

Total removal: 11.34 percent

Total biodegradation: 0.17 percent

Total sludge adsorption: 11.17 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 3.2e-007 0.000465 1000

Water 10.4 900 1000

Soil 83.9 1.8e+003 1000

Sediment 5.71 8.1e+003 0

Persistence Time: 1.93e+003 hr

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