CAS Number: 1325-82-2
SMILES : N(=C3C=CC(=C(c1ccc(N)cc1)c2ccc(N)cc2)C=C3)C
CHEM   : 
MOL FOR: C20 H19 N3 
MOL WT : 301.39
------------------------------ 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) =  3.39
 
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
    Boiling Pt (deg C):  473.36  (Adapted Stein & Brown method)
    Melting Pt (deg C):  191.95  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.28E-009  (Modified Grain method)
    VP (Pa, 25 deg C) :  3.04E-007  (Modified Grain method)
    Subcooled liquid VP: 1.29E-007 mm Hg (25 deg C, Mod-Grain method)
                       : 1.71E-005 Pa (25 deg C, Mod-Grain method)
 
 Water Solubility Estimate from Log Kow (WSKOW v1.42):
    Water Solubility at 25 deg C (mg/L):  15.31
       log Kow used: 3.39 (estimated)
       no-melting pt equation used
 
 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.44701 mg/L
 
 ECOSAR Class Program (ECOSAR v1.00):
    Class(es) found:
       Anilines (Aromatic Amines)
       Schiff Bases
 
 Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
   Bond Method :   1.32E-012  atm-m3/mole  (1.34E-007 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:  5.906E-011 atm-m3/mole  (5.984E-006 Pa-m3/mole)
      VP:   2.28E-009 mm Hg (source: MPBPVP)
      WS:   15.3 mg/L (source: WSKOWWIN)
 
 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.39  (KowWin est)
  Log Kaw used:  -10.268  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.658
      Log Koa (experimental database):  None
 
 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1366
   Biowin2 (Non-Linear Model)     :   0.0062
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2632  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.1961  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.4090
   Biowin6 (MITI Non-Linear Model):   0.0005
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.8567
 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):  1.72E-005 Pa (1.29E-007 mm Hg)
  Log Koa (Koawin est  ): 13.658
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.174 
       Octanol/air (Koa) model:  11.2 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.863 
       Mackay model           :  0.933 
       Octanol/air (Koa) model:  0.999 
 
 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 435.9260 E-12 cm3/molecule-sec
      Half-Life =     0.025 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    17.666 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =   116.815002 E-17 cm3/molecule-sec
      Half-Life =     0.010 Days (at 7E11 mol/cm3)
      Half-Life =     14.127 Min
   Fraction sorbed to airborne particulates (phi):
      0.898 (Junge-Pankow, Mackay avg)
      0.999 (Koa method)
    Note: the sorbed fraction may be resistant to atmospheric oxidation
 
 Soil Adsorption Coefficient (KOCWIN v2.00):
      Koc    :  2.383E+005  L/kg (MCI method)
      Log Koc:  5.377       (MCI method)
      Koc    :  571.5  L/kg (Kow method)
      Log Koc:  2.757       (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 = 1.904 (BCF = 80.24 L/kg wet-wt)
   Log Biotransformation Half-life (HL) = 0.0704 days (HL = 1.176 days)
   Log BCF Arnot-Gobas method (upper trophic) = 2.231 (BCF = 170.4)
   Log BAF Arnot-Gobas method (upper trophic) = 2.231 (BAF = 170.4)
       log Kow used: 3.39 (estimated)
 
 Volatilization from Water:
    Henry LC:  1.32E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:   7.7E+008  hours   (3.208E+007 days)
    Half-Life from Model Lake :   8.4E+009  hours   (3.5E+008 days)
 
 Removal In Wastewater Treatment:
    Total removal:              10.76  percent
    Total biodegradation:        0.17  percent
    Total sludge adsorption:    10.60  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       5.6e-005        0.168        1000       
   Water     4.12            900          1000       
   Soil      52.7            1.8e+003     1000       
   Sediment  43.2            8.1e+003     0          
     Persistence Time: 3.09e+003 hr