CAS Number: 69-93-2
SMILES : O=C1NC(=O)NC2=C1NC(=O)N2
CHEM   : 1H-Purine-2,6,8(3H)-trione, 7,9-dihydro-
MOL FOR: C5 H4 N4 O3 
MOL WT : 168.11
------------------------------ EPI SUMMARY (v4.10) --------------------------
 Physical Property Inputs:
    Log Kow (octanol-water):   ------
    Boiling Point (deg C)  :   ------
    Melting Point (deg C)  :   ------
    Vapor Pressure (mm Hg) :   ------
    Water Solubility (mg/L):   ------
    Henry LC (atm-m3/mole) :   ------
 
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.68 estimate) =  -1.46
    Log Kow (Exper. database match) =  -2.17
       Exper. Ref:  NAHUM,A & HORVATH,C (1980)
 
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
    Boiling Pt (deg C):  485.26  (Adapted Stein & Brown method)
    Melting Pt (deg C):  205.71  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.89E-010  (Modified Grain method)
    VP (Pa, 25 deg C) :  1.05E-007  (Modified Grain method)
    Subcooled liquid VP: 6.46E-008 mm Hg (25 deg C, Mod-Grain method)
                       : 8.61E-006 Pa (25 deg C, Mod-Grain method)
 
 Water Solubility Estimate from Log Kow (WSKOW v1.42):
    Water Solubility at 25 deg C (mg/L):  2.192e+005
       log Kow used: -2.17 (expkow database)
       no-melting pt equation used
     Water Sol (Exper. database match) =  60 mg/L (20 deg C)
        Exper. Ref:  YALKOWSKY,SH & DANNENFELSER,RM (1992)
 
 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1e+006 mg/L
 
 ECOSAR Class Program (ECOSAR v1.00):
    Class(es) found:
       Imides
       Substituted Ureas
       Amides 
 
 Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
   Bond Method :   1.20E-017  atm-m3/mole  (1.21E-012 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:  7.962E-016 atm-m3/mole  (8.067E-011 Pa-m3/mole)
      VP:   7.89E-010 mm Hg (source: MPBPVP)
      WS:   2.19E+005 mg/L (source: WSKOWWIN)
 
 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -2.17  (exp database)
  Log Kaw used:  -15.309  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.139
      Log Koa (experimental database):  None
 
 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6675
   Biowin2 (Non-Linear Model)     :   0.6506
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8277  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6052  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2120
   Biowin6 (MITI Non-Linear Model):   0.0889
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.8361
 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):  8.61E-006 Pa (6.46E-008 mm Hg)
  Log Koa (Koawin est  ): 13.139
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.348 
       Octanol/air (Koa) model:  3.38 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.926 
       Mackay model           :  0.965 
       Octanol/air (Koa) model:  0.996 
 
 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  12.3160 E-12 cm3/molecule-sec
      Half-Life =     0.868 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    10.422 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.175000 E-17 cm3/molecule-sec
      Half-Life =     6.549 Days (at 7E11 mol/cm3)
   Fraction sorbed to airborne particulates (phi):
      0.946 (Junge-Pankow, Mackay avg)
      0.996 (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    :  0.4785  L/kg (Kow method)
      Log Koc:  -0.320      (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 v3.01):
   Log BCF from regression-based method = 0.500 (BCF = 3.162 L/kg wet-wt)
   Log Biotransformation Half-life (HL) = -4.4972 days (HL = 3.183e-005 days)
   Log BCF Arnot-Gobas method (upper trophic) = -0.049 (BCF = 0.8931)
   Log BAF Arnot-Gobas method (upper trophic) = -0.049 (BAF = 0.8931)
       log Kow used: -2.17 (expkow database)
 
 Volatilization from Water:
    Henry LC:  1.2E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.326E+013  hours   (2.636E+012 days)
    Half-Life from Model Lake : 6.901E+014  hours   (2.875E+013 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       5.02e-009       18.4         1000       
   Water     30.6            360          1000       
   Soil      69.4            720          1000       
   Sediment  0.0688          3.24e+003    0          
     Persistence Time: 640 hr