CAS Num: 002046-17-5
SMILES : COC(=O)CCCc1ccccc1
CHEM   : Benzenebutanoic acid, methyl 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) =  3.06
    Log Kow (Exper. database match) =  2.77
       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):  0.0243  (Mean VP of Antoine & Grain methods)
    VP (Pa, 25 deg C) :  3.24  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  242
       log Kow used: 2.77 (expkow database)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  84.014 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
   Bond Method :   2.49E-005  atm-m3/mole  (2.53E+000 Pa-m3/mole)
   Group Method:   4.88E-006  atm-m3/mole  (4.95E-001 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:  2.355E-005 atm-m3/mole  (2.386E+000 Pa-m3/mole)
      VP:   0.0243 mm Hg (source: MPBPVP)
      WS:   242 mg/L (source: WSKOWWIN)

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.77  (exp database)
  Log Kaw used:  -2.992  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.762
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0196
   Biowin2 (Non-Linear Model)     :   0.9990
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8927  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7559  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6103
   Biowin6 (MITI Non-Linear Model):   0.7651
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5996
 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):  3.17 Pa (0.0238 mm Hg)
  Log Koa (Koawin est  ): 5.762
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  9.45E-007 
       Octanol/air (Koa) model:  1.42E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  3.41E-005 
       Mackay model           :  7.56E-005 
       Octanol/air (Koa) model:  1.14E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   7.9807 E-12 cm3/molecule-sec
      Half-Life =     1.340 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    16.083 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi):
      5.49E-005 (Junge-Pankow, Mackay avg)
      1.14E-005 (Koa method)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (KOCWIN v2.00):
      Koc    :  398.5  L/kg (MCI method)
      Log Koc:  2.600       (MCI method)
      Koc    :  246.4  L/kg (Kow method)
      Log Koc:  2.392       (Kow method)

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:
  Total Kb for pH > 8 at 25 deg C :  6.634E-002  L/mol-sec
  Kb Half-Life at pH 8:     120.916  days   
  Kb Half-Life at pH 7:       3.310  years  
    (Total Kb applies only to esters, carbmates, alkyl halides)

 Bioaccumulation Estimates (BCFBAF v3.00):
   Log BCF from regression-based method = 1.495 (BCF = 31.24 L/kg wet-wt)
   Log Biotransformation Half-life (HL) = -1.4673 days (HL = 0.03409 days)
   Log BCF Arnot-Gobas method (upper trophic) = 1.053 (BCF = 11.3)
   Log BAF Arnot-Gobas method (upper trophic) = 1.053 (BAF = 11.3)
       log Kow used: 2.77 (expkow database)

 Volatilization from Water:
    Henry LC:  4.88E-006 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      161.5  hours   (6.731 days)
    Half-Life from Model Lake :       1874  hours   (78.09 days)

 Removal In Wastewater Treatment:
    Total removal:               4.41  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     4.03  percent
    Total to Air:                0.27  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       2.23            32.2         1000       
   Water     24.9            360          1000       
   Soil      72.5            720          1000       
   Sediment  0.406           3.24e+003    0          
     Persistence Time: 470 hr