2-Amino-6-(1,2-dihydroxypropyl)-4-oxo-1,4,6,7-tetrahydropteridin-5-ium

Predicted data is generated using the ACD/Labs’ ACD/PhysChem Suite, for more information see their website.

Predicted data is generated using the US Environmental Protection Agency’s EPISuite™, for more information see their website.

                    
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  -1.56

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  524.38  (Adapted Stein & Brown method)
    Melting Pt (deg C):  223.99  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.43E-014  (Modified Grain method)
    Subcooled liquid VP: 1E-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):  5.793e+005
       log Kow used: -1.56 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1e+006 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aliphatic Amines

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.76E-021  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.037E-020 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -1.56  (KowWin est)
  Log Kaw used:  -18.446  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.886
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9511
   Biowin2 (Non-Linear Model)     :   0.8638
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9904  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7615  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2539
   Biowin6 (MITI Non-Linear Model):   0.0798
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.6098
 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):  1.33E-009 Pa (1E-011 mm Hg)
  Log Koa (Koawin est  ): 16.886
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.25E+003 
       Octanol/air (Koa) model:  1.89E+004 
   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 = 107.1554 E-12 cm3/molecule-sec
      Half-Life =     0.100 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.198 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    :  28.75
      Log Koc:  1.459 

 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: -1.56 (estimated)

 Volatilization from Water:
    Henry LC:  8.76E-021 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.034E+017  hours   (4.307E+015 days)
    Half-Life from Model Lake : 1.128E+018  hours   (4.699E+016 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.75  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       2.69e-008       2.4          1000       
   Water     39              360          1000       
   Soil      60.9            720          1000       
   Sediment  0.0713          3.24e+003    0          
     Persistence Time: 579 hr