CAS Number: 89-71-4
SMILES : O=C(OC)c(c(ccc1)C)c1
CHEM   : Benzoic acid, 2-methyl-, methyl ester
MOL FOR: C9 H10 O2 
MOL WT : 150.18
------------------------------ EPI SUMMARY (v4.10) --------------------------
 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) =  2.38
    Log Kow (Exper. database match) =  2.75
       Exper. Ref:  HANSCH,C ET AL. (1995)
 
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
    Boiling Pt (deg C):  215.56  (Adapted Stein & Brown method)
    Melting Pt (deg C):  5.75  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.169  (Mean VP of Antoine & Grain methods)
    VP (Pa, 25 deg C) :  22.6  (Mean VP of Antoine & Grain methods)
    MP  (exp database):  <-50 deg C
    BP  (exp database):  215 deg C
 
 Water Solubility Estimate from Log Kow (WSKOW v1.42):
    Water Solubility at 25 deg C (mg/L):  339.5
       log Kow used: 2.75 (expkow database)
       no-melting pt equation used
 
 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1149.5 mg/L
 
 ECOSAR Class Program (ECOSAR v1.00):
    Class(es) found:
       Esters
 
 Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
   Bond Method :   3.83E-005  atm-m3/mole  (3.88E+000 Pa-m3/mole)
   Group Method:   1.94E-005  atm-m3/mole  (1.97E+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:  9.837E-005 atm-m3/mole  (9.967E+000 Pa-m3/mole)
      VP:   0.169 mm Hg (source: MPBPVP)
      WS:   340 mg/L (source: WSKOWWIN)
 
 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.75  (exp database)
  Log Kaw used:  -2.805  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.555
      Log Koa (experimental database):  None
 
 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9049
   Biowin2 (Non-Linear Model)     :   0.9961
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9327  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7915  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6838
   Biowin6 (MITI Non-Linear Model):   0.8090
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1749
 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):  20.9 Pa (0.157 mm Hg)
  Log Koa (Koawin est  ): 5.555
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.43E-007 
       Octanol/air (Koa) model:  8.81E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  5.18E-006 
       Mackay model           :  1.15E-005 
       Octanol/air (Koa) model:  7.05E-006 
 
 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   1.9890 E-12 cm3/molecule-sec
      Half-Life =     5.378 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    64.531 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi):
      8.32E-006 (Junge-Pankow, Mackay avg)
      7.05E-006 (Koa method)
    Note: the sorbed fraction may be resistant to atmospheric oxidation
 
 Soil Adsorption Coefficient (KOCWIN v2.00):
      Koc    :  110  L/kg (MCI method)
      Log Koc:  2.041       (MCI method)
      Koc    :  240.2  L/kg (Kow method)
      Log Koc:  2.381       (Kow method)
 
 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 v3.01):
   Log BCF from regression-based method = 1.481 (BCF = 30.3 L/kg wet-wt)
   Log Biotransformation Half-life (HL) = -0.8637 days (HL = 0.1369 days)
   Log BCF Arnot-Gobas method (upper trophic) = 1.449 (BCF = 28.09)
   Log BAF Arnot-Gobas method (upper trophic) = 1.449 (BAF = 28.09)
       log Kow used: 2.75 (expkow database)
 
 Volatilization from Water:
    Henry LC:  1.94E-005 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      38.23  hours   (1.593 days)
    Half-Life from Model Lake :      519.9  hours   (21.66 days)
 
 Removal In Wastewater Treatment:
    Total removal:               5.06  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     3.91  percent
    Total to Air:                1.04  percent
      (using 10000 hr Bio P,A,S)
 
 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       5.11            129          1000       
   Water     26.4            360          1000       
   Soil      68.3            720          1000       
   Sediment  0.164           3.24e+003    0          
     Persistence Time: 451 hr