CAS Number: 133-32-4
SMILES : O=C(O)CCCc(c(c(n1)ccc2)c2)c1
CHEM   : 1H-Indole-3-butanoic acid
MOL FOR: C12 H13 N1 O2 
MOL WT : 203.24
------------------------------ EPI SUMMARY (v4.10) --------------------------
 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) =  2.84
    Log Kow (Exper. database match) =  2.30
       Exper. Ref:  HANSCH,C ET AL. (1995)
 
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
    Boiling Pt (deg C):  386.53  (Adapted Stein & Brown method)
    Melting Pt (deg C):  141.38  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.8E-006  (Modified Grain method)
    VP (Pa, 25 deg C) :  0.00024  (Modified Grain method)
    MP  (exp database):  124.5 deg C
    Subcooled liquid VP: 1.76E-005 mm Hg (25 deg C, Mod-Grain method)
                       : 0.00235 Pa (25 deg C, Mod-Grain method)
 
 Water Solubility Estimate from Log Kow (WSKOW v1.42):
    Water Solubility at 25 deg C (mg/L):  1136
       log Kow used: 2.30 (expkow database)
       no-melting pt equation used
     Water Sol (Exper. database match) =  250 mg/L (20 deg C)
        Exper. Ref:  TOMLIN,C (1994)
 
 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  226.09 mg/L
 
 ECOSAR Class Program (ECOSAR v1.00):
    Class(es) found:
       Pyrazoles/Pyrroles -acid
 
 Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
   Bond Method :   1.28E-011  atm-m3/mole  (1.30E-006 Pa-m3/mole)
   Group Method:   4.55E-012  atm-m3/mole  (4.62E-007 Pa-m3/mole)
 For Henry LC Comparison Purposes:
   User-Entered Henry LC:  not entered
   Henrys LC [via VP/WSol estimate using User-Entered or Estimated values]:
      HLC:  4.237E-010 atm-m3/mole  (4.293E-005 Pa-m3/mole)
      VP:   1.8E-006 mm Hg (source: MPBPVP)
      WS:   1.14E+003 mg/L (source: WSKOWWIN)
 
 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.30  (exp database)
  Log Kaw used:  -9.281  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.581
      Log Koa (experimental database):  None
 
 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7781
   Biowin2 (Non-Linear Model)     :   0.7930
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.0398  (weeks       )
   Biowin4 (Primary Survey Model) :   3.8715  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3729
   Biowin6 (MITI Non-Linear Model):   0.2948
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4759
 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):  0.00235 Pa (1.76E-005 mm Hg)
  Log Koa (Koawin est  ): 11.581
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00128 
       Octanol/air (Koa) model:  0.0935 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0441 
       Mackay model           :  0.0928 
       Octanol/air (Koa) model:  0.882 
 
 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 203.9435 E-12 cm3/molecule-sec
      Half-Life =     0.052 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.629 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi):
      0.0685 (Junge-Pankow, Mackay avg)
      0.882 (Koa method)
    Note: the sorbed fraction may be resistant to atmospheric oxidation
 
 Soil Adsorption Coefficient (KOCWIN v2.00):
      Koc    :  582.4  L/kg (MCI method)
      Log Koc:  2.765       (MCI method)
      Koc    :  26.79  L/kg (Kow method)
      Log Koc:  1.428       (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) = -0.3271 days (HL = 0.4709 days)
   Log BCF Arnot-Gobas method (upper trophic) = 1.285 (BCF = 19.3)
   Log BAF Arnot-Gobas method (upper trophic) = 1.285 (BAF = 19.3)
       log Kow used: 2.30 (expkow database)
 
 Volatilization from Water:
    Henry LC:  4.55E-012 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 1.834E+008  hours   (7.644E+006 days)
    Half-Life from Model Lake : 2.001E+009  hours   (8.338E+007 days)
 
 Removal In Wastewater Treatment:
    Total removal:               2.64  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.54  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       8.25e-005       1.26         1000       
   Water     16.6            360          1000       
   Soil      83              720          1000       
   Sediment  0.37            3.24e+003    0          
     Persistence Time: 778 hr