CAS Num: 000093-58-3
SMILES : O=C(OC)c(cccc1)c1
CHEM   : Benzoic acid, methyl ester
MOL FOR: C8 H8 O2 
MOL WT : 136.15
------------------------------ 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) =  1.83
    Log Kow (Exper. database match) =  2.12
       Exper. Ref:  HANSCH,C ET AL. (1995)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.43):
    Boiling Pt (deg C):  195.93  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -11.87  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.379  (Mean VP of Antoine & Grain methods)
    VP (Pa, 25 deg C) :  50.6  (Mean VP of Antoine & Grain methods)
    MP  (exp database):  -15 deg C
    BP  (exp database):  199 deg C
    VP  (exp database):  3.80E-01 mm Hg (5.07E+001 Pa) at 25 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  1344
       log Kow used: 2.12 (expkow database)
       no-melting pt equation used
     Water Sol (Exper. database match) =  2100 mg/L (20 deg C)
        Exper. Ref:  RIDDICK,JA ET AL. (1986)

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3493.6 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
   Bond Method :   3.47E-005  atm-m3/mole  (3.52E+000 Pa-m3/mole)
   Group Method:   1.81E-005  atm-m3/mole  (1.84E+000 Pa-m3/mole)
   Exper Database: 3.24E-05  atm-m3/mole  (3.28E+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:  5.052E-005 atm-m3/mole  (5.119E+000 Pa-m3/mole)
      VP:   0.379 mm Hg (source: MPBPVP)
      WS:   1.34E+003 mg/L (source: WSKOWWIN)

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.12  (exp database)
  Log Kaw used:  -2.878  (exp database)
      Log Koa (KOAWIN v1.10 estimate):  4.998
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9850
   Biowin2 (Non-Linear Model)     :   0.9990
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.0605  (weeks       )
   Biowin4 (Primary Survey Model) :   3.8852  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6923
   Biowin6 (MITI Non-Linear Model):   0.8404
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.6694
 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):  50.7 Pa (0.38 mm Hg)
  Log Koa (Koawin est  ): 4.998
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.92E-008 
       Octanol/air (Koa) model:  2.44E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  2.14E-006 
       Mackay model           :  4.74E-006 
       Octanol/air (Koa) model:  1.95E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   0.8440 E-12 cm3/molecule-sec
      Half-Life =    12.672 Days (12-hr day; 1.5E6 OH/cm3)
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi):
      3.44E-006 (Junge-Pankow, Mackay avg)
      1.95E-006 (Koa method)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (KOCWIN v2.00):
      Koc    :  67.18  L/kg (MCI method)
      Log Koc:  1.827       (MCI method)
      Koc    :  107.7  L/kg (Kow method)
      Log Koc:  2.032       (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 :  3.998E-002  L/mol-sec
  Kb Half-Life at pH 8:     200.670  days   
  Kb Half-Life at pH 7:       5.494  years  
    (Total Kb applies only to esters, carbmates, alkyl halides)

 Bioaccumulation Estimates (BCFBAF v3.00):
   Log BCF from regression-based method = 1.066 (BCF = 11.64 L/kg wet-wt)
   Log Biotransformation Half-life (HL) = -1.4491 days (HL = 0.03555 days)
   Log BCF Arnot-Gobas method (upper trophic) = 0.796 (BCF = 6.255)
   Log BAF Arnot-Gobas method (upper trophic) = 0.796 (BAF = 6.255)
       log Kow used: 2.12 (expkow database)

 Volatilization from Water:
    Henry LC:  3.24E-005 atm-m3/mole  (Henry experimental database)
    Half-Life from Model River:      22.28  hours
    Half-Life from Model Lake :      340.8  hours   (14.2 days)

 Removal In Wastewater Treatment:
    Total removal:               4.07  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.24  percent
    Total to Air:                1.73  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       7.11            304          1000       
   Water     27.5            360          1000       
   Soil      65.2            720          1000       
   Sediment  0.126           3.24e+003    0          
     Persistence Time: 434 hr