CAS Number: 620-79-1
SMILES : CCOC(=O)C(Cc1ccccc1)C(=O)C
CHEM   : Benzenepropanoic acid, _-acetyl-,ethyl ester
MOL FOR: C13 H16 O3 
MOL WT : 220.27
------------------------------ EPI SUMMARY (v4.00) --------------------------
 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 v1.67 estimate) =  1.92
    Log Kow (Exper. database match) =  2.52
       Exper. Ref:  HANSCH,C ET AL. (1995)
 
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
    Boiling Pt (deg C):  305.32  (Adapted Stein & Brown method)
    Melting Pt (deg C):  65.70  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00287  (Modified Grain method)
    VP (Pa, 25 deg C) :  0.383  (Modified Grain method)
    BP  (exp database):  276 deg C
    VP  (exp database):  1.24E-03 mm Hg (1.65E-001 Pa) at 25 deg C
    Subcooled liquid VP: 0.00313 mm Hg (25 deg C, exp database VP )
                       : 0.418 Pa  (25 deg C, exp database VP )
 
 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  241.7
       log Kow used: 2.52 (expkow database)
       no-melting pt equation used
 
 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  575.73 mg/L
 
 ECOSAR Class Program (ECOSAR v1.00):
    Class(es) found:
       Esters
 
 Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
   Bond Method :   1.68E-008  atm-m3/mole  (1.70E-003 Pa-m3/mole)
   Group Method:   Incomplete
 For Henry LC Comparison Purposes:
   User-Entered Henry LC:  not entered
   Henrys LC [via VP/WSol estimate using User-Entered or Estimated values]:
      HLC:  3.441E-006 atm-m3/mole  (3.487E-001 Pa-m3/mole)
      VP:   0.00287 mm Hg (source: MPBPVP)
      WS:   242 mg/L (source: WSKOWWIN)
 
 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.52  (exp database)
  Log Kaw used:  -6.163  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.683
      Log Koa (experimental database):  None
 
 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0065
   Biowin2 (Non-Linear Model)     :   0.9972
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7773  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6730  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5033
   Biowin6 (MITI Non-Linear Model):   0.5722
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0637
 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):  0.417 Pa (0.00313 mm Hg)
  Log Koa (Koawin est  ): 8.683
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  7.19E-006 
       Octanol/air (Koa) model:  0.000118 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00026 
       Mackay model           :  0.000575 
       Octanol/air (Koa) model:  0.00938 
 
 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  10.8061 E-12 cm3/molecule-sec
      Half-Life =     0.990 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    11.878 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi):
      0.000417 (Junge-Pankow, Mackay avg)
      0.00938 (Koa method)
    Note: the sorbed fraction may be resistant to atmospheric oxidation
 
 Soil Adsorption Coefficient (KOCWIN v2.00):
      Koc    :  144.6  L/kg (MCI method)
      Log Koc:  2.160       (MCI method)
      Koc    :  281.2  L/kg (Kow method)
      Log Koc:  2.449       (Kow method)
 
 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:
  Total Kb for pH > 8 at 25 deg C :  4.371E-002  L/mol-sec
  Kb Half-Life at pH 8:     183.520  days   
  Kb Half-Life at pH 7:       5.024  years  
    (Total Kb applies only to esters, carbmates, alkyl halides)
 
 Bioaccumulation Estimates (BCFBAF v3.00):
   Log BCF from regression-based method = 1.330 (BCF = 21.36 L/kg wet-wt)
   Log Biotransformation Half-life (HL) = -1.8023 days (HL = 0.01576 days)
   Log BCF Arnot-Gobas method (upper trophic) = 0.733 (BCF = 5.413)
   Log BAF Arnot-Gobas method (upper trophic) = 0.733 (BAF = 5.413)
       log Kow used: 2.52 (expkow database)
 
 Volatilization from Water:
    Henry LC:  1.68E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.172E+004  hours   (2155 days)
    Half-Life from Model Lake : 5.644E+005  hours   (2.352E+004 days)
 
 Removal In Wastewater Treatment:
    Total removal:               3.16  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     3.05  percent
    Total to Air:                0.00  percent
      (using 10000 hr Bio P,A,S)
 
 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.257           23.8         1000       
   Water     19.6            360          1000       
   Soil      80              720          1000       
   Sediment  0.147           3.24e+003    0          
     Persistence Time: 693 hr