CAS Num: 000136-60-7
SMILES : O=C(OCCCC)c(cccc1)c1
CHEM   : Benzoic acid, butyl ester
MOL FOR: C11 H14 O2 
MOL WT : 178.23
------------------------------ EPI SUMMARY (v4.00) --------------------------
 Physical Property Inputs:
    Water Solubility (mg/L):   ------
    Vapor Pressure (mm Hg) :   ------
    Henry LC (atm-m3/mole) :   ------
    Log Kow (octanol-water):   ------
    Boiling Point (deg C)  :   ------
    Melting Point (deg C)  :   ------

 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  3.30
    Log Kow (Exper. database match) =  3.84
       Exper. Ref:  HANSCH,C ET AL. (1995)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.43):
    Boiling Pt (deg C):  252.15  (Adapted Stein & Brown method)
    Melting Pt (deg C):  21.44  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0268  (Mean VP of Antoine & Grain methods)
    VP (Pa, 25 deg C) :  3.57  (Mean VP of Antoine & Grain methods)
    MP  (exp database):  -22.4 deg C
    BP  (exp database):  250.3 deg C
    VP  (exp database):  1.00E-02 mm Hg (1.33E+000 Pa) at 25 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  29.52
       log Kow used: 3.84 (expkow database)
       no-melting pt equation used
     Water Sol (Exper. database match) =  59 mg/L (25 deg C)
        Exper. Ref:  HAAS,JM ET AL. (1975)

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  111.99 mg/L

 ECOSAR Class Program (ECOSAR v1.00):
    Class(es) found:
       Esters

 Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
   Bond Method :   8.12E-005  atm-m3/mole  (8.23E+000 Pa-m3/mole)
   Group Method:   4.88E-005  atm-m3/mole  (4.95E+000 Pa-m3/mole)
   Exper Database: 3.97E-05  atm-m3/mole  (4.02E+000 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:  2.129E-004 atm-m3/mole  (2.157E+001 Pa-m3/mole)
      VP:   0.0268 mm Hg (source: MPBPVP)
      WS:   29.5 mg/L (source: WSKOWWIN)

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.84  (exp database)
  Log Kaw used:  -2.790  (exp database)
      Log Koa (KOAWIN v1.10 estimate):  6.630
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0734
   Biowin2 (Non-Linear Model)     :   0.9997
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.2659  (days-weeks  )
   Biowin4 (Primary Survey Model) :   4.0935  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7154
   Biowin6 (MITI Non-Linear Model):   0.8501
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4296
 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):  1.33 Pa (0.01 mm Hg)
  Log Koa (Koawin est  ): 6.630
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.25E-006 
       Octanol/air (Koa) model:  1.05E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  8.13E-005 
       Mackay model           :  0.00018 
       Octanol/air (Koa) model:  8.38E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   5.1976 E-12 cm3/molecule-sec
      Half-Life =     2.058 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    24.695 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi):
      0.000131 (Junge-Pankow, Mackay avg)
      8.38E-005 (Koa method)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (KOCWIN v2.00):
      Koc    :  406.6  L/kg (MCI method)
      Log Koc:  2.609       (MCI method)
      Koc    :  962.8  L/kg (Kow method)
      Log Koc:  2.984       (Kow method)
       Experimental Log Koc:  2.1  (database)

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:
  Total Kb for pH > 8 at 25 deg C :  3.204E-002  L/mol-sec
  Kb Half-Life at pH 8:     250.370  days   
  Kb Half-Life at pH 7:       6.855  years  
    (Total Kb applies only to esters, carbmates, alkyl halides)

 Bioaccumulation Estimates (BCFBAF v3.00):
   Log BCF from regression-based method = 2.201 (BCF = 158.7 L/kg wet-wt)
   Log Biotransformation Half-life (HL) = -0.9217 days (HL = 0.1198 days)
   Log BCF Arnot-Gobas method (upper trophic) = 1.682 (BCF = 48.05)
   Log BAF Arnot-Gobas method (upper trophic) = 1.682 (BAF = 48.05)
       log Kow used: 3.84 (expkow database)

 Volatilization from Water:
    Henry LC:  3.97E-005 atm-m3/mole  (Henry experimental database)
    Half-Life from Model River:      21.05  hours
    Half-Life from Model Lake :      341.6  hours   (14.23 days)

 Removal In Wastewater Treatment:
    Total removal:              24.74  percent
    Total biodegradation:        0.26  percent
    Total sludge adsorption:    22.86  percent
    Total to Air:                1.62  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       5.19            49.4         1000       
   Water     25.8            208          1000       
   Soil      68.6            416          1000       
   Sediment  0.324           1.87e+003    0          
     Persistence Time: 285 hr