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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