CAS Number: 61-82-5
SMILES : n1nc(N)nc1
CHEM   : 1H-1,2,4-Triazol-3-amine
MOL FOR: C2 H4 N4 
MOL WT : 84.08
------------------------------ 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) =  -0.47
    Log Kow (Exper. database match) =  -0.97
       Exper. Ref:  TOMLIN,C (2003)
 
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
    Boiling Pt (deg C):  258.30  (Adapted Stein & Brown method)
    Melting Pt (deg C):  69.52  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000735  (Modified Grain method)
    VP (Pa, 25 deg C) :  0.0979  (Modified Grain method)
    MP  (exp database):  159 deg C
    VP  (exp database):  4.40E-07 mm Hg (5.87E-005 Pa) at 25 deg C
    Subcooled liquid VP: 9.31E-006 mm Hg (25 deg C, exp database VP )
                       : 0.00124 Pa  (25 deg C, exp database VP )
 
 Water Solubility Estimate from Log Kow (WSKOW v1.42):
    Water Solubility at 25 deg C (mg/L):  8.649e+005
       log Kow used: -0.97 (expkow database)
       no-melting pt equation used
     Water Sol (Exper. database match) =  2.8e+005 mg/L (25 deg C)
        Exper. Ref:  USEPA RED; (1996)
 
 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1e+006 mg/L
 
 ECOSAR Class Program (ECOSAR v1.00):
    Class(es) found:
       Anilines (Aromatic Amines)
       Triazoles (Non-Fused)
 
 Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
   Bond Method :   5.40E-010  atm-m3/mole  (5.47E-005 Pa-m3/mole)
   Group Method:   Incomplete
   Exper Database: 2.21E-13  atm-m3/mole  (2.24E-008 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:  9.402E-011 atm-m3/mole  (9.526E-006 Pa-m3/mole)
      VP:   0.000735 mm Hg (source: MPBPVP)
      WS:   8.65E+005 mg/L (source: WSKOWWIN)
 
 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.97  (exp database)
  Log Kaw used:  -11.044  (exp database)
      Log Koa (KOAWIN v1.10 estimate):  10.074
      Log Koa (experimental database):  None
 
 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4738
   Biowin2 (Non-Linear Model)     :   0.4770
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8784  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6180  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3125
   Biowin6 (MITI Non-Linear Model):   0.2674
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4628
 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):  0.00124 Pa (9.31E-006 mm Hg)
  Log Koa (Koawin est  ): 10.074
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00242 
       Octanol/air (Koa) model:  0.00291 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0803 
       Mackay model           :  0.162 
       Octanol/air (Koa) model:  0.189 
 
 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   5.5208 E-12 cm3/molecule-sec
      Half-Life =     1.937 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    23.249 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi):
      0.121 (Junge-Pankow, Mackay avg)
      0.189 (Koa method)
    Note: the sorbed fraction may be resistant to atmospheric oxidation
 
 Soil Adsorption Coefficient (KOCWIN v2.00):
      Koc    :  2.407  L/kg (MCI method)
      Log Koc:  0.381       (MCI method)
      Koc    :  2.753  L/kg (Kow method)
      Log Koc:  0.440       (Kow method)
       Experimental Log Koc:  1.25  (database)
 
 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) = -1.7508 days (HL = 0.01775 days)
   Log BCF Arnot-Gobas method (upper trophic) = -0.047 (BCF = 0.8978)
   Log BAF Arnot-Gobas method (upper trophic) = -0.047 (BAF = 0.8978)
       log Kow used: -0.97 (expkow database)
 
 Volatilization from Water:
    Henry LC:  2.21E-013 atm-m3/mole  (Henry experimental database)
    Half-Life from Model River: 2.429E+009  hours   (1.012E+008 days)
    Half-Life from Model Lake :  2.65E+010  hours   (1.104E+009 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       5.04e-006       46.5         1000       
   Water     36.2            360          1000       
   Soil      63.7            720          1000       
   Sediment  0.0699          3.24e+003    0          
     Persistence Time: 598 hr