CAS Num: 000105-53-3
SMILES : O=C(OCC)CC(=O)OCC
CHEM   : Propanedioic acid, diethyl ester
MOL FOR: C7 H12 O4 
MOL WT : 160.17
------------------------------ 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) =  0.90
    Log Kow (Exper. database match) =  0.96
       Exper. Ref:  POMONA (1987)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.43):
    Boiling Pt (deg C):  166.02  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -83.29  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.361  (Mean VP of Antoine & Grain methods)
    VP (Pa, 25 deg C) :  48.1  (Mean VP of Antoine & Grain methods)
    MP  (exp database):  -50 deg C
    BP  (exp database):  200 deg C
    VP  (exp database):  2.69E-01 mm Hg (3.59E+001 Pa) at 25 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  1.034e+004
       log Kow used: 0.96 (expkow database)
       no-melting pt equation used
     Water Sol (Exper. database match) =  2.32e+004 mg/L (37 deg C)
        Exper. Ref:  YALKOWSKY,SH & DANNENFELSER,RM (1992)

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  22475 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
   Bond Method :   7.36E-007  atm-m3/mole  (7.45E-002 Pa-m3/mole)
   Group Method:   Incomplete
   Exper Database: 2.10E-06  atm-m3/mole  (2.13E-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:  7.358E-006 atm-m3/mole  (7.455E-001 Pa-m3/mole)
      VP:   0.361 mm Hg (source: MPBPVP)
      WS:   1.03E+004 mg/L (source: WSKOWWIN)

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.96  (exp database)
  Log Kaw used:  -4.066  (exp database)
      Log Koa (KOAWIN v1.10 estimate):  5.026
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0197
   Biowin2 (Non-Linear Model)     :   0.9999
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.1256  (weeks       )
   Biowin4 (Primary Survey Model) :   4.0746  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   1.0722
   Biowin6 (MITI Non-Linear Model):   0.9840
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  1.0986
 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):  35.9 Pa (0.269 mm Hg)
  Log Koa (Koawin est  ): 5.026
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  8.36E-008 
       Octanol/air (Koa) model:  2.61E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  3.02E-006 
       Mackay model           :  6.69E-006 
       Octanol/air (Koa) model:  2.08E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   3.4131 E-12 cm3/molecule-sec
      Half-Life =     3.134 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    37.605 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi):
      4.86E-006 (Junge-Pankow, Mackay avg)
      2.08E-006 (Koa method)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (KOCWIN v2.00):
      Koc    :  10  L/kg (MCI method)
      Log Koc:  1.000       (MCI method)
      Koc    :  21.13  L/kg (Kow method)
      Log Koc:  1.325       (Kow method)

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:
  Total Kb for pH > 8 at 25 deg C :  4.953E+000  L/mol-sec
  Kb Half-Life at pH 8:       1.620  days   
  Kb Half-Life at pH 7:      16.198  days   
    (Total Kb applies only to esters, carbmates, alkyl halides)

 Bioaccumulation Estimates (BCFBAF v3.00):
   Log BCF from regression-based method = 0.500 (BCF = 3.162 L/kg wet-wt)
   Log Biotransformation Half-life (HL) = -2.6110 days (HL = 0.002449 days)
   Log BCF Arnot-Gobas method (upper trophic) = 0.024 (BCF = 1.058)
   Log BAF Arnot-Gobas method (upper trophic) = 0.024 (BAF = 1.058)
       log Kow used: 0.96 (expkow database)

 Volatilization from Water:
    Henry LC:  2.1E-006 atm-m3/mole  (Henry experimental database)
    Half-Life from Model River:      354.1  hours   (14.76 days)
    Half-Life from Model Lake :       3969  hours   (165.4 days)

 Removal In Wastewater Treatment:
    Total removal:               2.00  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.79  percent
    Total to Air:                0.12  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       4.28            75.2         1000       
   Water     38.1            360          1000       
   Soil      57.5            720          1000       
   Sediment  0.0858          3.24e+003    0          
     Persistence Time: 401 hr