3-[3-(ETHOXYCARBONYL)-2-METHYL-5-PHENYLPYRROL-1-YL]PROPANOIC ACID

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Predicted data is generated using the US Environmental Protection Agency�s EPISuite™

                        
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  3.81

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  453.66  (Adapted Stein & Brown method)
    Melting Pt (deg C):  190.44  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.36E-009  (Modified Grain method)
    Subcooled liquid VP: 3.99E-007 mm Hg (25 deg C, Mod-Grain method)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  16.72
       log Kow used: 3.81 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  50.997 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Esters-acid

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.39E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.745E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.81  (KowWin est)
  Log Kaw used:  -10.245  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.055
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0337
   Biowin2 (Non-Linear Model)     :   0.9971
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9852  (weeks       )
   Biowin4 (Primary Survey Model) :   3.9639  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5800
   Biowin6 (MITI Non-Linear Model):   0.4361
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4669
 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):  5.32E-005 Pa (3.99E-007 mm Hg)
  Log Koa (Koawin est  ): 14.055
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0564 
       Octanol/air (Koa) model:  27.9 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.671 
       Mackay model           :  0.819 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  60.6590 E-12 cm3/molecule-sec
      Half-Life =     0.176 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.116 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.745 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1473
      Log Koc:  3.168 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  3.776E-002  L/mol-sec
  Kb Half-Life at pH 8:     212.462  days   
  Kb Half-Life at pH 7:       5.817  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.500 (BCF = 3.162)
       log Kow used: 3.81 (estimated)

 Volatilization from Water:
    Henry LC:  1.39E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.312E+008  hours   (3.047E+007 days)
    Half-Life from Model Lake : 7.977E+009  hours   (3.324E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              22.20  percent
    Total biodegradation:        0.26  percent
    Total sludge adsorption:    21.94  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       9.17e-005       4.23         1000       
   Water     15.9            360          1000       
   Soil      82.8            720          1000       
   Sediment  1.34            3.24e+003    0          
     Persistence Time: 791 hr