CAS Num: 000103-25-3
SMILES : O=C(OC)CCc(cccc1)c1
CHEM   : Benzenepropanoic acid, methyl 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) =  2.57
    Log Kow (Exper. database match) =  2.32
       Exper. Ref:  HANSCH,C ET AL. (1995)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.43):
    Boiling Pt (deg C):  234.31  (Adapted Stein & Brown method)
    Melting Pt (deg C):  10.60  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0501  (Mean VP of Antoine & Grain methods)
    VP (Pa, 25 deg C) :  6.68  (Mean VP of Antoine & Grain methods)
    BP  (exp database):  238.5 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  683.4
       log Kow used: 2.32 (expkow database)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  266.55 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
   Bond Method :   1.88E-005  atm-m3/mole  (1.90E+000 Pa-m3/mole)
   Group Method:   3.46E-006  atm-m3/mole  (3.50E-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:  1.584E-005 atm-m3/mole  (1.605E+000 Pa-m3/mole)
      VP:   0.0501 mm Hg (source: MPBPVP)
      WS:   683 mg/L (source: WSKOWWIN)

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.32  (exp database)
  Log Kaw used:  -3.114  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.434
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0263
   Biowin2 (Non-Linear Model)     :   0.9992
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9237  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7761  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6026
   Biowin6 (MITI Non-Linear Model):   0.7607
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5736
 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):  6.39 Pa (0.0479 mm Hg)
  Log Koa (Koawin est  ): 5.434
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.7E-007 
       Octanol/air (Koa) model:  6.67E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.7E-005 
       Mackay model           :  3.76E-005 
       Octanol/air (Koa) model:  5.33E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   6.5676 E-12 cm3/molecule-sec
      Half-Life =     1.629 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    19.543 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi):
      2.73E-005 (Junge-Pankow, Mackay avg)
      5.33E-006 (Koa method)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (KOCWIN v2.00):
      Koc    :  218.7  L/kg (MCI method)
      Log Koc:  2.340       (MCI method)
      Koc    :  138.9  L/kg (Kow method)
      Log Koc:  2.143       (Kow method)

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:
  Total Kb for pH > 8 at 25 deg C :  8.515E-002  L/mol-sec
  Kb Half-Life at pH 8:      94.207  days   
  Kb Half-Life at pH 7:       2.579  years  
    (Total Kb applies only to esters, carbmates, alkyl halides)

 Bioaccumulation Estimates (BCFBAF v3.00):
   Log BCF from regression-based method = 1.198 (BCF = 15.77 L/kg wet-wt)
   Log Biotransformation Half-life (HL) = -1.5938 days (HL = 0.02548 days)
   Log BCF Arnot-Gobas method (upper trophic) = 0.809 (BCF = 6.437)
   Log BAF Arnot-Gobas method (upper trophic) = 0.809 (BAF = 6.437)
       log Kow used: 2.32 (expkow database)

 Volatilization from Water:
    Henry LC:  3.46E-006 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      218.1  hours   (9.089 days)
    Half-Life from Model Lake :       2487  hours   (103.6 days)

 Removal In Wastewater Treatment:
    Total removal:               2.87  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.57  percent
    Total to Air:                0.19  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       2.51            39.1         1000       
   Water     25.6            360          1000       
   Soil      71.6            720          1000       
   Sediment  0.261           3.24e+003    0          
     Persistence Time: 468 hr