CAS Number: 536-66-3
SMILES : OC(=O)c1ccc(C(C)C)cc1
CHEM   : 4-Isopropylbenzoic acid
MOL FOR: C10 H12 O2 
MOL WT : 164.21
------------------------------ 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) =  3.33
    Log Kow (Exper. database match) =  3.40
       Exper. Ref:  HANSCH,C ET AL. (1995)
 
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
    Boiling Pt (deg C):  288.90  (Adapted Stein & Brown method)
    Melting Pt (deg C):  74.63  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000426  (Modified Grain method)
    VP (Pa, 25 deg C) :  0.0569  (Modified Grain method)
    MP  (exp database):  117.5 deg C
    Subcooled liquid VP: 0.00351 mm Hg (25 deg C, Mod-Grain method)
                       : 0.468 Pa (25 deg C, Mod-Grain method)
 
 Water Solubility Estimate from Log Kow (WSKOW v1.42):
    Water Solubility at 25 deg C (mg/L):  81.73
       log Kow used: 3.40 (expkow database)
       no-melting pt equation used
     Water Sol (Exper. database match) =  151 mg/L (25 deg C)
        Exper. Ref:  STEPHEN,H & STEPHEN,T (1963)
 
 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  84.524 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 :   2.11E-007  atm-m3/mole  (2.14E-002 Pa-m3/mole)
   Group Method:   1.04E-007  atm-m3/mole  (1.06E-002 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:  1.126E-006 atm-m3/mole  (1.141E-001 Pa-m3/mole)
      VP:   0.000426 mm Hg (source: MPBPVP)
      WS:   81.7 mg/L (source: WSKOWWIN)
 
 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.40  (exp database)
  Log Kaw used:  -5.064  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.464
      Log Koa (experimental database):  None
 
 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9009
   Biowin2 (Non-Linear Model)     :   0.9753
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8493  (weeks       )
   Biowin4 (Primary Survey Model) :   3.5500  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6245
   Biowin6 (MITI Non-Linear Model):   0.7334
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4794
 Ready Biodegradability Prediction:   YES
 
Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!
 
 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  0.468 Pa (0.00351 mm Hg)
  Log Koa (Koawin est  ): 8.464
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  6.41E-006 
       Octanol/air (Koa) model:  7.14E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000231 
       Mackay model           :  0.000513 
       Octanol/air (Koa) model:  0.00568 
 
 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   4.5074 E-12 cm3/molecule-sec
      Half-Life =     2.373 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    28.476 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi):
      0.000372 (Junge-Pankow, Mackay avg)
      0.00568 (Koa method)
    Note: the sorbed fraction may be resistant to atmospheric oxidation
 
 Soil Adsorption Coefficient (KOCWIN v2.00):
      Koc    :  79.24  L/kg (MCI method)
      Log Koc:  1.899       (MCI method)
      Koc    :  108.7  L/kg (Kow method)
      Log Koc:  2.036       (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) = -0.0701 days (HL = 0.851 days)
   Log BCF Arnot-Gobas method (upper trophic) = 2.182 (BCF = 152.2)
   Log BAF Arnot-Gobas method (upper trophic) = 2.182 (BAF = 152.2)
       log Kow used: 3.40 (expkow database)
 
 Volatilization from Water:
    Henry LC:  1.04E-007 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:       7215  hours   (300.6 days)
    Half-Life from Model Lake : 7.882E+004  hours   (3284 days)
 
 Removal In Wastewater Treatment:
    Total removal:              10.95  percent
    Total biodegradation:        0.17  percent
    Total sludge adsorption:    10.78  percent
    Total to Air:                0.01  percent
      (using 10000 hr Bio P,A,S)
 
 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       1.19            57           1000       
   Water     23.1            360          1000       
   Soil      75.6            720          1000       
   Sediment  0.116           3.24e+003    0          
     Persistence Time: 600 hr