CAS Num: 000094-02-0
SMILES : O=C(OCC)CC(=O)c(cccc1)c1
CHEM   : Benzenepropanoic acid,  -oxo-, ethyl ester
MOL FOR: C11 H12 O3 
MOL WT : 192.22
------------------------------ 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) =  1.71
    Log Kow (Exper. database match) =  1.87
       Exper. Ref:  HANSCH,C ET AL. (1995)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.43):
    Boiling Pt (deg C):  284.38  (Adapted Stein & Brown method)
    Melting Pt (deg C):  55.82  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00446  (Modified Grain method)
    VP (Pa, 25 deg C) :  0.594  (Modified Grain method)
    MP  (exp database):  <0 deg C
    BP  (exp database):  167 @ 20 mm Hg deg C
    VP  (exp database):  4.08E-04 mm Hg (5.44E-002 Pa) at 25 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  1212
       log Kow used: 1.87 (expkow database)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3122.8 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
   Bond Method :   3.10E-008  atm-m3/mole  (3.14E-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:  9.307E-007 atm-m3/mole  (9.430E-002 Pa-m3/mole)
      VP:   0.00446 mm Hg (source: MPBPVP)
      WS:   1.21E+003 mg/L (source: WSKOWWIN)

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.87  (exp database)
  Log Kaw used:  -5.897  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.767
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9651
   Biowin2 (Non-Linear Model)     :   0.9967
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9141  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7820  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7421
   Biowin6 (MITI Non-Linear Model):   0.8501
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3295
 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):  0.0544 Pa (0.000408 mm Hg)
  Log Koa (Koawin est  ): 7.767
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.51E-005 
       Octanol/air (Koa) model:  1.44E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00199 
       Mackay model           :  0.00439 
       Octanol/air (Koa) model:  0.00115 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   3.6563 E-12 cm3/molecule-sec
      Half-Life =     2.925 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    35.104 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi):
      0.00319 (Junge-Pankow, Mackay avg)
      0.00115 (Koa method)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (KOCWIN v2.00):
      Koc    :  48.47  L/kg (MCI method)
      Log Koc:  1.685       (MCI method)
      Koc    :  122.9  L/kg (Kow method)
      Log Koc:  2.089       (Kow method)

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:
  Total Kb for pH > 8 at 25 deg C :  5.388E-001  L/mol-sec
  Kb Half-Life at pH 8:      14.890  days   
  Kb Half-Life at pH 7:     148.896  days   
    (Total Kb applies only to esters, carbmates, alkyl halides)

 Bioaccumulation Estimates (BCFBAF v3.00):
   Log BCF from regression-based method = 0.316 (BCF = 2.069 L/kg wet-wt)
   Log Biotransformation Half-life (HL) = -1.8014 days (HL = 0.0158 days)
   Log BCF Arnot-Gobas method (upper trophic) = 0.478 (BCF = 3.005)
   Log BAF Arnot-Gobas method (upper trophic) = 0.478 (BAF = 3.005)
       log Kow used: 1.87 (expkow database)

 Volatilization from Water:
    Henry LC:  3.1E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.619E+004  hours   (1091 days)
    Half-Life from Model Lake : 2.858E+005  hours   (1.191E+004 days)

 Removal In Wastewater Treatment:
    Total removal:               2.14  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     2.05  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       0.504           70.2         1000       
   Water     23.1            360          1000       
   Soil      76.3            720          1000       
   Sediment  0.0885          3.24e+003    0          
     Persistence Time: 662 hr