CAS Num: 000620-80-4
SMILES : CC(=O)C(=Cc1ccccc1)C(=O)OCC
CHEM   : Ethylacetoacetate, benzal
MOL FOR: C13 H14 O3 
MOL WT : 218.25
------------------------------ 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) =  2.13
    Log Kow (Exper. database match) =  2.21
       Exper. Ref:  HANSCH,C ET AL. (1995)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.43):
    Boiling Pt (deg C):  314.29  (Adapted Stein & Brown method)
    Melting Pt (deg C):  66.30  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00113  (Modified Grain method)
    VP (Pa, 25 deg C) :  0.15  (Modified Grain method)
    MP  (exp database):  60.5 deg C
    BP  (exp database):  296 deg C
    Subcooled liquid VP: 0.00241 mm Hg (25 deg C, Mod-Grain method)
                       : 0.322 Pa (25 deg C, Mod-Grain method)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  455.8
       log Kow used: 2.21 (expkow database)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  140.03 mg/L

 ECOSAR Class Program (ECOSAR v1.00):
    Class(es) found:
       Acrylates
       Vinyl/Allyl Ketones

 Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
   Bond Method :   2.33E-009  atm-m3/mole  (2.36E-004 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:  7.119E-007 atm-m3/mole  (7.214E-002 Pa-m3/mole)
      VP:   0.00113 mm Hg (source: MPBPVP)
      WS:   456 mg/L (source: WSKOWWIN)

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.21  (exp database)
  Log Kaw used:  -7.021  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.231
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9527
   Biowin2 (Non-Linear Model)     :   0.9952
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8566  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7445  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6218
   Biowin6 (MITI Non-Linear Model):   0.6461
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1504
 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):  0.321 Pa (0.00241 mm Hg)
  Log Koa (Koawin est  ): 9.231
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  9.34E-006 
       Octanol/air (Koa) model:  0.000418 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000337 
       Mackay model           :  0.000746 
       Octanol/air (Koa) model:  0.0323 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  30.9703 E-12 cm3/molecule-sec
      Half-Life =     0.345 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.144 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     5.670000 E-17 cm3/molecule-sec
      Half-Life =     0.202 Days (at 7E11 mol/cm3)
      Half-Life =      4.851 Hrs
   Fraction sorbed to airborne particulates (phi):
      0.000542 (Junge-Pankow, Mackay avg)
      0.0323 (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    :  189.5  L/kg (Kow method)
      Log Koc:  2.278       (Kow method)

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:
  Total Kb for pH > 8 at 25 deg C :  1.954E-003  L/mol-sec
  Kb Half-Life at pH 8:      11.238  years  
  Kb Half-Life at pH 7:     112.381  years  
    (Total Kb applies only to esters, carbmates, alkyl halides)

 Bioaccumulation Estimates (BCFBAF v3.00):
   Log BCF from regression-based method = 1.125 (BCF = 13.34 L/kg wet-wt)
   Log Biotransformation Half-life (HL) = -1.4439 days (HL = 0.03598 days)
   Log BCF Arnot-Gobas method (upper trophic) = 0.848 (BCF = 7.041)
   Log BAF Arnot-Gobas method (upper trophic) = 0.848 (BAF = 7.041)
       log Kow used: 2.21 (expkow database)

 Volatilization from Water:
    Henry LC:  2.33E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.712E+005  hours   (1.547E+004 days)
    Half-Life from Model Lake :  4.05E+006  hours   (1.687E+005 days)

 Removal In Wastewater Treatment:
    Total removal:               2.49  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.39  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       0.037           3.06         1000       
   Water     19.4            360          1000       
   Soil      80.4            720          1000       
   Sediment  0.146           3.24e+003    0          
     Persistence Time: 699 hr