8-(sec-Butylsulfanyl)-7-[2-hydroxy-3-(1-naphthyloxy)propyl]-3-methyl-3,7-dihydro-1H-purine-2,6-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) =  4.35

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  779.17  (Adapted Stein & Brown method)
    Melting Pt (deg C):  343.00  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.87E-023  (Modified Grain method)
    Subcooled liquid VP: 2.45E-019 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):  0.2696
       log Kow used: 4.35 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.32183 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.03E-020  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.302E-022 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.35  (KowWin est)
  Log Kaw used:  -17.907  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  22.257
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8218
   Biowin2 (Non-Linear Model)     :   0.4801
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2965  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3985  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1781
   Biowin6 (MITI Non-Linear Model):   0.0019
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0136
 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):  3.27E-017 Pa (2.45E-019 mm Hg)
  Log Koa (Koawin est  ): 22.257
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  9.18E+010 
       Octanol/air (Koa) model:  4.44E+009 
   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 = 276.2226 E-12 cm3/molecule-sec
      Half-Life =     0.039 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    27.880 Min
   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    :  449.4
      Log Koc:  2.653 

 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 = 1.998 (BCF = 99.64)
       log Kow used: 4.35 (estimated)

 Volatilization from Water:
    Henry LC:  3.03E-020 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  4.12E+016  hours   (1.717E+015 days)
    Half-Life from Model Lake : 4.494E+017  hours   (1.873E+016 days)

 Removal In Wastewater Treatment:
    Total removal:              47.97  percent
    Total biodegradation:        0.46  percent
    Total sludge adsorption:    47.51  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       0.0356          0.929        1000       
   Water     15.6            900          1000       
   Soil      76.1            1.8e+003     1000       
   Sediment  8.28            8.1e+003     0          
     Persistence Time: 1.18e+003 hr