CAS Number: 120-61-6
SMILES : O=C(OC)c(ccc(c1)C(=O)OC)c1
CHEM   : 1,4-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
    Log Kow (Exper. database match) =  2.25
       Exper. Ref:  HANSCH,C ET AL. (1995)
 
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):  0.000248  (Modified Grain method)
    VP (Pa, 25 deg C) :  0.0331  (Modified Grain method)
    MP  (exp database):  141 deg C
    BP  (exp database):  288 deg C
    VP  (exp database):  1.00E-02 mm Hg (1.33E+000 Pa) at 25 deg C
    Subcooled liquid VP: 0.14 mm Hg (25 deg C, exp database VP )
                       : 18.7 Pa  (25 deg C, exp database VP )
 
 Water Solubility Estimate from Log Kow (WSKOW v1.42):
    Water Solubility at 25 deg C (mg/L):  561.1
       log Kow used: 2.25 (expkow database)
       no-melting pt equation used
     Water Sol (Exper. database match) =  19 mg/L (25 deg C)
        Exper. Ref:  BEMIS,AG ET AL (1982)
 
 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)
   Exper Database: 1.34E-04  atm-m3/mole  (1.36E+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:  1.129E-007 atm-m3/mole  (1.144E-002 Pa-m3/mole)
      VP:   0.000248 mm Hg (source: MPBPVP)
      WS:   561 mg/L (source: WSKOWWIN)
 
 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.25  (exp database)
  Log Kaw used:  -2.261  (exp database)
      Log Koa (KOAWIN v1.10 estimate):  4.511
      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):  18.7 Pa (0.14 mm Hg)
  Log Koa (Koawin est  ): 4.511
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.61E-007 
       Octanol/air (Koa) model:  7.96E-009 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  5.8E-006 
       Mackay model           :  1.29E-005 
       Octanol/air (Koa) model:  6.37E-007 
 
 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   0.5738 E-12 cm3/molecule-sec
      Half-Life =    18.642 Days (12-hr day; 1.5E6 OH/cm3)
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi):
      9.33E-006 (Junge-Pankow, Mackay avg)
      6.37E-007 (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    :  109.3  L/kg (Kow method)
      Log Koc:  2.038       (Kow method)
 
 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:
  Total Kb for pH > 8 at 25 deg C :  3.035E-001  L/mol-sec
  Kb Half-Life at pH 8:      26.433  days   
  Kb Half-Life at pH 7:     264.327  days   
    (Total Kb applies only to esters, carbmates, alkyl halides)
 
 Bioaccumulation Estimates (BCFBAF v3.01):
   Log BCF from regression-based method = 1.152 (BCF = 14.18 L/kg wet-wt)
   Log Biotransformation Half-life (HL) = -1.7366 days (HL = 0.01834 days)
   Log BCF Arnot-Gobas method (upper trophic) = 0.687 (BCF = 4.867)
   Log BAF Arnot-Gobas method (upper trophic) = 0.687 (BAF = 4.867)
       log Kow used: 2.25 (expkow database)
 
 Volatilization from Water:
    Henry LC:  0.000134 atm-m3/mole  (Henry experimental database)
    Half-Life from Model River:      7.511  hours
    Half-Life from Model Lake :      198.8  hours   (8.283 days)
 
 Removal In Wastewater Treatment:
    Total removal:               8.69  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     2.34  percent
    Total to Air:                6.25  percent
      (using 10000 hr Bio P,A,S)
 
 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       13.1            447          1000       
   Water     30.4            360          1000       
   Soil      56.4            720          1000       
   Sediment  0.095           3.24e+003    0          
     Persistence Time: 340 hr