[3,9-Dimethyl-7-(3-methylbutyl)-6,8-dioxo-6,7,8,9-tetrahydro[1,2,4]triazino[3,4-f]purin-1(4H)-yl]acetic 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) =  2.39

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  627.04  (Adapted Stein & Brown method)
    Melting Pt (deg C):  271.94  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.77E-014  (Modified Grain method)
    Subcooled liquid VP: 1.44E-011 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):  47.01
       log Kow used: 2.39 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  86.438 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.87E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.810E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.39  (KowWin est)
  Log Kaw used:  -14.117  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.507
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6477
   Biowin2 (Non-Linear Model)     :   0.1833
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7629  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7105  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0659
   Biowin6 (MITI Non-Linear Model):   0.0050
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4967
 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):  1.92E-009 Pa (1.44E-011 mm Hg)
  Log Koa (Koawin est  ): 16.507
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.56E+003 
       Octanol/air (Koa) model:  7.89E+003 
   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 =  54.7523 E-12 cm3/molecule-sec
      Half-Life =     0.195 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.344 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    :  13.27
      Log Koc:  1.123 

 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 = 0.500 (BCF = 3.162)
       log Kow used: 2.39 (estimated)

 Volatilization from Water:
    Henry LC:  1.87E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  5.96E+012  hours   (2.483E+011 days)
    Half-Life from Model Lake : 6.502E+013  hours   (2.709E+012 days)

 Removal In Wastewater Treatment:
    Total removal:               2.82  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.72  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       0.000401        4.69         1000       
   Water     19.3            360          1000       
   Soil      80.5            720          1000       
   Sediment  0.114           3.24e+003    0          
     Persistence Time: 745 hr