CAS Num: 000058-08-2
SMILES : CN1C(=O)N(C)c2ncn(C)c2C1(=O)
CHEM   : 1H-Purine-2,6-dione, 3,7-dihydro-1,3,7-trimethyl-
MOL FOR: C8 H10 N4 O2 
MOL WT : 194.19
------------------------------ EPI SUMMARY (v4.00) --------------------------
 Physical Property Inputs:
    Water Solubility (mg/L):   ------
    Vapor Pressure (mm Hg) :   ------
    Henry LC (atm-m3/mole) :   ------
    Log Kow (octanol-water):   ------
    Boiling Point (deg C)  :   ------
    Melting Point (deg C)  :   ------

 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  0.16
    Log Kow (Exper. database match) =  -0.07
       Exper. Ref:  HANSCH,C ET AL. (1995)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.43):
    Boiling Pt (deg C):  430.85  (Adapted Stein & Brown method)
    Melting Pt (deg C):  180.30  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.33E-009  (Modified Grain method)
    VP (Pa, 25 deg C) :  9.77E-007  (Modified Grain method)
    MP  (exp database):  238 deg C
    Subcooled liquid VP: 1.46E-006 mm Hg (25 deg C, Mod-Grain method)
                       : 0.000195 Pa (25 deg C, Mod-Grain method)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  2632
       log Kow used: -0.07 (expkow database)
       no-melting pt equation used
     Water Sol (Exper. database match) =  2.16e+004 mg/L (25 deg C)
        Exper. Ref:  YALKOWSKY,SH & DANNENFELSER,RM (1992)

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  11308 mg/L

 ECOSAR Class Program (ECOSAR v1.00):
    Class(es) found:
       Imides
       Imidazoles
       Amides 

 Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
   Bond Method :   3.58E-011  atm-m3/mole  (3.63E-006 Pa-m3/mole)
   Group Method:   Incomplete
 For Henry LC Comparison Purposes:
   User-Entered Henry LC:  not entered
   Henrys LC [via VP/WSol estimate using User-Entered or Estimated values]:
      HLC:  7.116E-013 atm-m3/mole  (7.210E-008 Pa-m3/mole)
      VP:   7.33E-009 mm Hg (source: MPBPVP)
      WS:   2.63E+003 mg/L (source: WSKOWWIN)

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.07  (exp database)
  Log Kaw used:  -8.835  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.765
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6551
   Biowin2 (Non-Linear Model)     :   0.5625
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7700  (weeks       )
   Biowin4 (Primary Survey Model) :   3.5676  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1439
   Biowin6 (MITI Non-Linear Model):   0.0521
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5019
 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):  0.000195 Pa (1.46E-006 mm Hg)
  Log Koa (Koawin est  ): 8.765
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0154 
       Octanol/air (Koa) model:  0.000143 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.358 
       Mackay model           :  0.552 
       Octanol/air (Koa) model:  0.0113 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  19.4185 E-12 cm3/molecule-sec
      Half-Life =     0.551 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     6.610 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi):
      0.455 (Junge-Pankow, Mackay avg)
      0.0113 (Koa method)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (KOCWIN v2.00):
      Koc    :  10  L/kg (MCI method)
      Log Koc:  1.000       (MCI method)
      Koc    :  9.552  L/kg (Kow method)
      Log Koc:  0.980       (Kow method)

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:
    Rate constants can NOT be estimated for this structure!

 Bioaccumulation Estimates (BCFBAF v3.00):
   Log BCF from regression-based method = 0.500 (BCF = 3.162 L/kg wet-wt)
   Log Biotransformation Half-life (HL) = -1.6621 days (HL = 0.02177 days)
   Log BCF Arnot-Gobas method (upper trophic) = -0.029 (BCF = 0.9352)
   Log BAF Arnot-Gobas method (upper trophic) = -0.029 (BAF = 0.9352)
       log Kow used: -0.07 (expkow database)

 Volatilization from Water:
    Henry LC:  3.58E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.279E+007  hours   (9.496E+005 days)
    Half-Life from Model Lake : 2.486E+008  hours   (1.036E+007 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.76  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       0.00347         13.2         1000       
   Water     30.6            360          1000       
   Soil      69.4            720          1000       
   Sediment  0.0688          3.24e+003    0          
     Persistence Time: 639 hr