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