CAS Number: 1214-39-7
SMILES : n(c(NCc(cccc1)c1)c(ncn2)c2n3)c3
CHEM   : 1H-Purin-6-amine, N-(phenylmethyl)-
MOL FOR: C12 H11 N5 
MOL WT : 225.25
------------------------------ 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) =  1.23
    Log Kow (Exper. database match) =  1.57
       Exper. Ref:  SHAFER,WE (1990)
 
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
    Boiling Pt (deg C):  461.98  (Adapted Stein & Brown method)
    Melting Pt (deg C):  194.84  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.43E-009  (Modified Grain method)
    VP (Pa, 25 deg C) :  1.9E-007  (Modified Grain method)
    MP  (exp database):  233 deg C
    VP  (exp database):  1.79E-11 mm Hg (2.39E-009 Pa) at 20 deg C
    Subcooled liquid VP: 2.04E-009 mm Hg (20 deg C, exp database VP )
                       : 2.72E-007 Pa  (20 deg C, exp database VP )
 
 Water Solubility Estimate from Log Kow (WSKOW v1.42):
    Water Solubility at 25 deg C (mg/L):  1472
       log Kow used: 1.57 (expkow database)
       no-melting pt equation used
     Water Sol (Exper. database match) =  60 mg/L (20 deg C)
        Exper. Ref:  TOMLIN,C (1997)
 
 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  64184 mg/L
 
 ECOSAR Class Program (ECOSAR v1.00):
    Class(es) found:
       Imidazoles
 
 Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
   Bond Method :   1.24E-014  atm-m3/mole  (1.26E-009 Pa-m3/mole)
   Group Method:   Incomplete
   Exper Database: 8.84E-14  atm-m3/mole  (8.96E-009 Pa-m3/mole)
 For Henry LC Comparison Purposes:
   User-Entered Henry LC:  not entered
   Henrys LC [via VP/WSol estimate using User-Entered or Estimated values]:
      HLC:  2.879E-013 atm-m3/mole  (2.917E-008 Pa-m3/mole)
      VP:   1.43E-009 mm Hg (source: MPBPVP)
      WS:   1.47E+003 mg/L (source: WSKOWWIN)
 
 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.57  (exp database)
  Log Kaw used:  -11.442  (exp database)
      Log Koa (KOAWIN v1.10 estimate):  13.012
      Log Koa (experimental database):  None
 
 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5346
   Biowin2 (Non-Linear Model)     :   0.4261
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5884  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4193  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1139
   Biowin6 (MITI Non-Linear Model):   0.0111
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1011
 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):  2.72E-007 Pa (2.04E-009 mm Hg)
  Log Koa (Koawin est  ): 13.012
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  11 
       Octanol/air (Koa) model:  2.52 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.997 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  0.995 
 
 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 213.5313 E-12 cm3/molecule-sec
      Half-Life =     0.050 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.601 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi):
      0.998 (Junge-Pankow, Mackay avg)
      0.995 (Koa method)
    Note: the sorbed fraction may be resistant to atmospheric oxidation
 
 Soil Adsorption Coefficient (KOCWIN v2.00):
      Koc    :  3892  L/kg (MCI method)
      Log Koc:  3.590       (MCI method)
      Koc    :  370.3  L/kg (Kow method)
      Log Koc:  2.569       (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 = 0.703 (BCF = 5.045 L/kg wet-wt)
   Log Biotransformation Half-life (HL) = -2.0018 days (HL = 0.009959 days)
   Log BCF Arnot-Gobas method (upper trophic) = 0.252 (BCF = 1.788)
   Log BAF Arnot-Gobas method (upper trophic) = 0.252 (BAF = 1.788)
       log Kow used: 1.57 (expkow database)
 
 Volatilization from Water:
    Henry LC:  8.84E-014 atm-m3/mole  (Henry experimental database)
    Half-Life from Model River:  9.94E+009  hours   (4.142E+008 days)
    Half-Life from Model Lake : 1.084E+011  hours   (4.518E+009 days)
 
 Removal In Wastewater Treatment:
    Total removal:               2.00  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.90  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       9.05e-006       1.2          1000       
   Water     11              900          1000       
   Soil      86.6            1.8e+003     1000       
   Sediment  2.46            8.1e+003     0          
     Persistence Time: 1.89e+003 hr