CAS Number: 42998-51-6
SMILES : O=C(OCC)CC(=O)OCc1ccccc1
CHEM   : 3-O-benzyl 1-O-ethyl propanedioate
MOL FOR: C12 H14 O4 
MOL WT : 222.24
------------------------------ 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) =  2.11
 
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
    Boiling Pt (deg C):  282.14  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -8.00  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00501  (Modified Grain method)
    VP (Pa, 25 deg C) :  0.668  (Modified Grain method)
 
 Water Solubility Estimate from Log Kow (WSKOW v1.42):
    Water Solubility at 25 deg C (mg/L):  525.7
       log Kow used: 2.11 (estimated)
       no-melting pt equation used
 
 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  394.4 mg/L
 
 ECOSAR Class Program (ECOSAR v1.00):
    Class(es) found:
       Esters
 
 Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
   Bond Method :   4.47E-008  atm-m3/mole  (4.53E-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:  2.787E-006 atm-m3/mole  (2.824E-001 Pa-m3/mole)
      VP:   0.00501 mm Hg (source: MPBPVP)
      WS:   526 mg/L (source: WSKOWWIN)
 
 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.11  (KowWin est)
  Log Kaw used:  -5.738  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.848
      Log Koa (experimental database):  None
 
 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1182
   Biowin2 (Non-Linear Model)     :   0.9999
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.0105  (weeks       )
   Biowin4 (Primary Survey Model) :   3.9899  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.8231
   Biowin6 (MITI Non-Linear Model):   0.9135
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.8859
 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):  0.668 Pa (0.00501 mm Hg)
  Log Koa (Koawin est  ): 7.848
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.49E-006 
       Octanol/air (Koa) model:  1.73E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000162 
       Mackay model           :  0.000359 
       Octanol/air (Koa) model:  0.00138 
 
 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   8.0909 E-12 cm3/molecule-sec
      Half-Life =     1.322 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    15.864 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi):
      0.000261 (Junge-Pankow, Mackay avg)
      0.00138 (Koa method)
    Note: the sorbed fraction may be resistant to atmospheric oxidation
 
 Soil Adsorption Coefficient (KOCWIN v2.00):
      Koc    :  107.2  L/kg (MCI method)
      Log Koc:  2.030       (MCI method)
      Koc    :  91.41  L/kg (Kow method)
      Log Koc:  1.961       (Kow method)
 
 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:
  Total Kb for pH > 8 at 25 deg C :  1.077E+001  L/mol-sec
  Kb Half-Life at pH 8:      17.878  hours  
  Kb Half-Life at pH 7:       7.449  days   
    (Total Kb applies only to esters, carbmates, alkyl halides)
 
 Bioaccumulation Estimates (BCFBAF v3.01):
   Log BCF from regression-based method = 1.061 (BCF = 11.51 L/kg wet-wt)
   Log Biotransformation Half-life (HL) = -2.7208 days (HL = 0.001902 days)
   Log BCF Arnot-Gobas method (upper trophic) = 0.450 (BCF = 2.816)
   Log BAF Arnot-Gobas method (upper trophic) = 0.450 (BAF = 2.816)
       log Kow used: 2.11 (estimated)
 
 Volatilization from Water:
    Henry LC:  4.47E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.953E+004  hours   (813.7 days)
    Half-Life from Model Lake : 2.132E+005  hours   (8881 days)
 
 Removal In Wastewater Treatment:
    Total removal:               2.36  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.26  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       0.59            31.7         1000       
   Water     21.3            360          1000       
   Soil      78              720          1000       
   Sediment  0.13            3.24e+003    0          
     Persistence Time: 640 hr