CAS Number: 1459-93-4
SMILES : O=C(OC)c(cccc1C(=O)OC)c1
CHEM   : 1,3-Benzenedicarboxylic acid, dimethyl ester
MOL FOR: C10 H10 O4 
MOL WT : 194.19
------------------------------ EPI SUMMARY (v4.11) --------------------------
 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) =  1.66
 
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
    Boiling Pt (deg C):  248.83  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -22.74  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00201  (Modified Grain method)
    VP (Pa, 25 deg C) :  0.268  (Modified Grain method)
    MP  (exp database):  67.5 deg C
    BP  (exp database):  282 deg C
    Subcooled liquid VP: 0.00505 mm Hg (25 deg C, Mod-Grain method)
                       : 0.673 Pa (25 deg C, Mod-Grain method)
 
 Water Solubility Estimate from Log Kow (WSKOW v1.42):
    Water Solubility at 25 deg C (mg/L):  1778
       log Kow used: 1.66 (estimated)
       no-melting pt equation used
     Water Sol (Exper. database match) =  290 mg/L ( deg C)
        Exper. Ref:  CHEMICALS INSPECTION AND TESTING INSTITU (1992)
 
 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  7459.3 mg/L
 
 ECOSAR Class Program (ECOSAR v1.11):
    Class(es) found:
       Esters
 
 Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
   Bond Method :   2.24E-007  atm-m3/mole  (2.27E-002 Pa-m3/mole)
   Group Method:   6.14E-008  atm-m3/mole  (6.23E-003 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:  2.889E-007 atm-m3/mole  (2.927E-002 Pa-m3/mole)
      VP:   0.00201 mm Hg (source: MPBPVP)
      WS:   1.78E+003 mg/L (source: WSKOWWIN)
 
 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.66  (KowWin est)
  Log Kaw used:  -5.038  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.698
      Log Koa (experimental database):  None
 
 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0035
   Biowin2 (Non-Linear Model)     :   0.9998
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.0505  (weeks       )
   Biowin4 (Primary Survey Model) :   4.0255  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.8556
   Biowin6 (MITI Non-Linear Model):   0.9114
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.6389
 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):  0.673 Pa (0.00505 mm Hg)
  Log Koa (Koawin est  ): 6.698
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.46E-006 
       Octanol/air (Koa) model:  1.22E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000161 
       Mackay model           :  0.000356 
       Octanol/air (Koa) model:  9.8E-005 
 
 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   0.6365 E-12 cm3/molecule-sec
      Half-Life =    16.805 Days (12-hr day; 1.5E6 OH/cm3)
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi):
      0.000259 (Junge-Pankow, Mackay avg)
      9.8E-005 (Koa method)
    Note: the sorbed fraction may be resistant to atmospheric oxidation
 
 Soil Adsorption Coefficient (KOCWIN v2.00):
      Koc    :  30.96  L/kg (MCI method)
      Log Koc:  1.491       (MCI method)
      Koc    :  51.54  L/kg (Kow method)
      Log Koc:  1.712       (Kow method)
 
 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:
  Total Kb for pH > 8 at 25 deg C :  2.278E-001  L/mol-sec
  Kb Half-Life at pH 8:      35.212  days   
  Kb Half-Life at pH 7:     352.118  days   
    (Total Kb applies only to esters, carbmates, alkyl halides)
 
 Bioaccumulation Estimates (BCFBAF v3.01):
   Log BCF from regression-based method = 0.765 (BCF = 5.814 L/kg wet-wt)
   Log Biotransformation Half-life (HL) = -1.9169 days (HL = 0.01211 days)
   Log BCF Arnot-Gobas method (upper trophic) = 0.326 (BCF = 2.12)
   Log BAF Arnot-Gobas method (upper trophic) = 0.326 (BAF = 2.12)
       log Kow used: 1.66 (estimated)
 
 Volatilization from Water:
    Henry LC:  6.14E-008 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 1.329E+004  hours   (553.7 days)
    Half-Life from Model Lake : 1.451E+005  hours   (6046 days)
 
 Removal In Wastewater Treatment:
    Total removal:               2.03  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.94  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       1.01            403          1000       
   Water     25.4            360          1000       
   Soil      73.5            720          1000       
   Sediment  0.0794          3.24e+003    0          
     Persistence Time: 637 hr