CAS Number: 2436-79-5
SMILES : n(c(C)c1C(=O)OCC)c(c1C)C(=O)OCC
CHEM   : 3,5-Dimethyl-2,4-pyrroledicarboxylic acid, Diethyl ester
MOL FOR: C12 H17 N1 O4 
MOL WT : 239.27
------------------------------ 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) =  2.63
 
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
    Boiling Pt (deg C):  325.62  (Adapted Stein & Brown method)
    Melting Pt (deg C):  52.99  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000274  (Modified Grain method)
    VP (Pa, 25 deg C) :  0.0365  (Modified Grain method)
    Subcooled liquid VP: 0.000496 mm Hg (25 deg C, Mod-Grain method)
                       : 0.0661 Pa (25 deg C, Mod-Grain method)
 
 Water Solubility Estimate from Log Kow (WSKOW v1.42):
    Water Solubility at 25 deg C (mg/L):  155
       log Kow used: 2.63 (estimated)
       no-melting pt equation used
 
 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1088.5 mg/L
 
 ECOSAR Class Program (ECOSAR v1.11):
    Class(es) found:
       Esters
       Pyrazoles/Pyrroles 
 
 Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
   Bond Method :   8.08E-010  atm-m3/mole  (8.19E-005 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:  5.565E-007 atm-m3/mole  (5.639E-002 Pa-m3/mole)
      VP:   0.000274 mm Hg (source: MPBPVP)
      WS:   155 mg/L (source: WSKOWWIN)
 
 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.63  (KowWin est)
  Log Kaw used:  -7.481  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.111
      Log Koa (experimental database):  None
 
 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0913
   Biowin2 (Non-Linear Model)     :   0.9999
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8011  (weeks       )
   Biowin4 (Primary Survey Model) :   3.8234  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.8703
   Biowin6 (MITI Non-Linear Model):   0.8832
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3291
 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):  0.0661 Pa (0.000496 mm Hg)
  Log Koa (Koawin est  ): 10.111
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.54E-005 
       Octanol/air (Koa) model:  0.00317 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00164 
       Mackay model           :  0.00362 
       Octanol/air (Koa) model:  0.202 
 
 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  29.3143 E-12 cm3/molecule-sec
      Half-Life =     0.365 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.378 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi):
      0.00263 (Junge-Pankow, Mackay avg)
      0.202 (Koa method)
    Note: the sorbed fraction may be resistant to atmospheric oxidation
 
 Soil Adsorption Coefficient (KOCWIN v2.00):
      Koc    :  154.3  L/kg (MCI method)
      Log Koc:  2.188       (MCI method)
      Koc    :  177.3  L/kg (Kow method)
      Log Koc:  2.249       (Kow method)
 
 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:
  Total Kb for pH > 8 at 25 deg C :  7.551E-002  L/mol-sec
  Kb Half-Life at pH 8:     106.231  days   
  Kb Half-Life at pH 7:       2.908  years  
    (Total Kb applies only to esters, carbmates, alkyl halides)
 
 Bioaccumulation Estimates (BCFBAF v3.01):
   Log BCF from regression-based method = 1.400 (BCF = 25.1 L/kg wet-wt)
   Log Biotransformation Half-life (HL) = -2.1442 days (HL = 0.007174 days)
   Log BCF Arnot-Gobas method (upper trophic) = 0.589 (BCF = 3.88)
   Log BAF Arnot-Gobas method (upper trophic) = 0.589 (BAF = 3.88)
       log Kow used: 2.63 (estimated)
 
 Volatilization from Water:
    Henry LC:  8.08E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.121E+006  hours   (4.67E+004 days)
    Half-Life from Model Lake : 1.223E+007  hours   (5.095E+005 days)
 
 Removal In Wastewater Treatment:
    Total removal:               3.52  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     3.42  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       0.0143          8.76         1000       
   Water     18.4            360          1000       
   Soil      81.4            720          1000       
   Sediment  0.145           3.24e+003    0          
     Persistence Time: 749 hr