CAS Number: 632-99-5
SMILES : Cc1cc(ccc1N)C(=C2C=CC(N(CL)(H)(H)(H))C=C2)c3ccc(N)cc3
CHEM   : Benzenamine, 4-[(4-aminophenyl)(4-imino-2,5-cyclohexadien-1-ylidene)m
         ethyl]-2-methyl-, monohydrochloride
MOL FOR: C20 H22 CL1 N3 
MOL WT : 339.87
------------------------------ EPI SUMMARY (v4.10) --------------------------
    Henry LC (atm-m3/mole) :   ------
    Log Kow (octanol-water):   ------
    Boiling Point (deg C)  :   ------
    Water Solubility (mg/L):   ------
 Physical Property Inputs:
    Vapor Pressure (mm Hg) :   ------
    Melting Point (deg C)  :   ------
 
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.68 estimate) =  0.98
 
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
    Boiling Pt (deg C):  635.51  (Adapted Stein & Brown method)
    Melting Pt (deg C):  275.90  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.48E-014  (Modified Grain method)
    VP (Pa, 25 deg C) :  1.97E-012  (Modified Grain method)
    Subcooled liquid VP: 8.64E-012 mm Hg (25 deg C, Mod-Grain method)
                       : 1.15E-009 Pa (25 deg C, Mod-Grain method)
 
 Water Solubility Estimate from Log Kow (WSKOW v1.42):
    Water Solubility at 25 deg C (mg/L):  1035
       log Kow used: 0.98 (estimated)
       no-melting pt equation used
 
 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.0508 mg/L
 
 ECOSAR Class Program (ECOSAR v1.00):
    Class(es) found:
       Anilines (Aromatic Amines)
 
 Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
   Bond Method :   2.11E-022  atm-m3/mole  (2.14E-017 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:  6.395E-018 atm-m3/mole  (6.479E-013 Pa-m3/mole)
      VP:   1.48E-014 mm Hg (source: MPBPVP)
      WS:   1.04E+003 mg/L (source: WSKOWWIN)
 
 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.98  (KowWin est)
  Log Kaw used:  -20.064  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  21.044
      Log Koa (experimental database):  None
 
 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1729
   Biowin2 (Non-Linear Model)     :   0.0063
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1033  (months      )
   Biowin4 (Primary Survey Model) :   3.0721  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.4874
   Biowin6 (MITI Non-Linear Model):   0.0002
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.4517
 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):  1.15E-009 Pa (8.64E-012 mm Hg)
  Log Koa (Koawin est  ): 21.044
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.6E+003 
       Octanol/air (Koa) model:  2.72E+008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 
 
 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 453.9680 E-12 cm3/molecule-sec
      Half-Life =     0.024 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    16.964 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =   759.297485 E-17 cm3/molecule-sec
      Half-Life =     0.002 Days (at 7E11 mol/cm3)
      Half-Life =      2.173 Min
   Fraction sorbed to airborne particulates (phi):
      1 (Junge-Pankow, Mackay avg)
      1 (Koa method)
    Note: the sorbed fraction may be resistant to atmospheric oxidation
 
 Soil Adsorption Coefficient (KOCWIN v2.00):
      Koc    :  2.391E+005  L/kg (MCI method)
      Log Koc:  5.379       (MCI method)
      Koc    :  25.24  L/kg (Kow method)
      Log Koc:  1.402       (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) = -1.1769 days (HL = 0.06655 days)
   Log BCF Arnot-Gobas method (upper trophic) = 0.209 (BCF = 1.619)
   Log BAF Arnot-Gobas method (upper trophic) = 0.209 (BAF = 1.619)
       log Kow used: 0.98 (estimated)
 
 Volatilization from Water:
    Henry LC:  2.11E-022 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.115E+018  hours   (2.131E+017 days)
    Half-Life from Model Lake : 5.581E+019  hours   (2.325E+018 days)
 
 Removal In Wastewater Treatment:
    Total removal:               1.88  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.79  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       1.2e-010        0.034        1000       
   Water     3.02            1.44e+003    1000       
   Soil      54.4            2.88e+003    1000       
   Sediment  42.5            1.3e+004     0          
     Persistence Time: 4.83e+003 hr