8-[2-(3,4-Dimethoxyphenyl)ethyl]-6-ethyl-1,3-dimethyl-7-phenyl-1H-imidazo[2,1-f]purine-2,4(3H,8H)-dione

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) =  5.39

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  749.90  (Adapted Stein & Brown method)
    Melting Pt (deg C):  329.33  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.72E-018  (Modified Grain method)
    Subcooled liquid VP: 7.56E-015 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):  0.02175
       log Kow used: 5.39 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.000291 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Imides
       Imidazoles

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.84E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.006E-017 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.39  (KowWin est)
  Log Kaw used:  -15.704  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  21.094
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0172
   Biowin2 (Non-Linear Model)     :   0.9721
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8800  (months      )
   Biowin4 (Primary Survey Model) :   3.1678  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3391
   Biowin6 (MITI Non-Linear Model):   0.0005
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0314
 Ready Biodegradability Prediction:   NO

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  1.01E-012 Pa (7.56E-015 mm Hg)
  Log Koa (Koawin est  ): 21.094
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.98E+006 
       Octanol/air (Koa) model:  3.05E+008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  58.9747 E-12 cm3/molecule-sec
      Half-Life =     0.181 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.176 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.954E+004
      Log Koc:  4.291 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
    Rate constants can NOT be estimated for this structure!

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 3.451 (BCF = 2823)
       log Kow used: 5.39 (estimated)

 Volatilization from Water:
    Henry LC:  4.84E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.668E+014  hours   (1.112E+013 days)
    Half-Life from Model Lake : 2.911E+015  hours   (1.213E+014 days)

 Removal In Wastewater Treatment:
    Total removal:              86.73  percent
    Total biodegradation:        0.74  percent
    Total sludge adsorption:    85.99  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       0.00479         4.35         1000       
   Water     4.62            1.44e+003    1000       
   Soil      63.4            2.88e+003    1000       
   Sediment  32              1.3e+004     0          
     Persistence Time: 3.96e+003 hr