CAS Num: 000939-48-0
SMILES : O=C(OC(C)C)c(cccc1)c1
CHEM   : Benzoic acid, 1-methylethyl ester
MOL FOR: C10 H12 O2 
MOL WT : 164.21
------------------------------ 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) =  2.74
    Log Kow (Exper. database match) =  3.18
       Exper. Ref:  POMONA (1987)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.43):
    Boiling Pt (deg C):  223.12  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -0.17  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.161  (Mean VP of Antoine & Grain methods)
    VP (Pa, 25 deg C) :  21.4  (Mean VP of Antoine & Grain methods)
    BP  (exp database):  216 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  126
       log Kow used: 3.18 (expkow database)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  595.46 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
   Bond Method :   6.12E-005  atm-m3/mole  (6.20E+000 Pa-m3/mole)
   Group Method:   5.73E-005  atm-m3/mole  (5.81E+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:  2.761E-004 atm-m3/mole  (2.797E+001 Pa-m3/mole)
      VP:   0.161 mm Hg (source: MPBPVP)
      WS:   126 mg/L (source: WSKOWWIN)

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.18  (exp database)
  Log Kaw used:  -2.602  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.782
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9716
   Biowin2 (Non-Linear Model)     :   0.9986
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9985  (weeks       )
   Biowin4 (Primary Survey Model) :   3.8447  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5586
   Biowin6 (MITI Non-Linear Model):   0.6838
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4240
 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):  19.9 Pa (0.149 mm Hg)
  Log Koa (Koawin est  ): 5.782
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.51E-007 
       Octanol/air (Koa) model:  1.49E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  5.45E-006 
       Mackay model           :  1.21E-005 
       Octanol/air (Koa) model:  1.19E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   5.2160 E-12 cm3/molecule-sec
      Half-Life =     2.051 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    24.607 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi):
      8.77E-006 (Junge-Pankow, Mackay avg)
      1.19E-005 (Koa method)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (KOCWIN v2.00):
      Koc    :  187.7  L/kg (MCI method)
      Log Koc:  2.273       (MCI method)
      Koc    :  415.4  L/kg (Kow method)
      Log Koc:  2.618       (Kow method)

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:
  Total Kb for pH > 8 at 25 deg C :  2.838E-002  L/mol-sec
  Kb Half-Life at pH 8:     282.672  days   
  Kb Half-Life at pH 7:       7.739  years  
    (Total Kb applies only to esters, carbmates, alkyl halides)

 Bioaccumulation Estimates (BCFBAF v3.00):
   Log BCF from regression-based method = 1.765 (BCF = 58.23 L/kg wet-wt)
   Log Biotransformation Half-life (HL) = -1.1414 days (HL = 0.07221 days)
   Log BCF Arnot-Gobas method (upper trophic) = 1.406 (BCF = 25.46)
   Log BAF Arnot-Gobas method (upper trophic) = 1.406 (BAF = 25.46)
       log Kow used: 3.18 (expkow database)

 Volatilization from Water:
    Henry LC:  5.73E-005 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:       14.4  hours
    Half-Life from Model Lake :      264.6  hours   (11.02 days)

 Removal In Wastewater Treatment:
    Total removal:              10.21  percent
    Total biodegradation:        0.14  percent
    Total sludge adsorption:     7.29  percent
    Total to Air:                2.78  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       3.77            49.2         1000       
   Water     24.2            360          1000       
   Soil      71.8            720          1000       
   Sediment  0.22            3.24e+003    0          
     Persistence Time: 433 hr