CAS Number: 68123-13-7
SMILES : BrC(=CC(=N)c1c(O)c2Nc(ccc3)cc3N(CL)(C)(C)C)C(=O)c1c(c2)N
CHEM   : Benzenaminium, 3-[(4-amino-6-bromo-5,8-dihydro-1-hydroxy-8-imino-5-ox
         o-2-naphthalenyl)amino]-N,N,N-trimethyl-, chloride
MOL FOR: C19 H20 Br1 CL1 N4 O2 
MOL WT : 451.75
------------------------------ 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) =  -0.88
 
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
    Boiling Pt (deg C):  741.32  (Adapted Stein & Brown method)
    Melting Pt (deg C):  325.32  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.97E-019  (Modified Grain method)
    VP (Pa, 25 deg C) :  2.62E-017  (Modified Grain method)
    Subcooled liquid VP: 4.86E-016 mm Hg (25 deg C, Mod-Grain method)
                       : 6.48E-014 Pa (25 deg C, Mod-Grain method)
 
 Water Solubility Estimate from Log Kow (WSKOW v1.42):
    Water Solubility at 25 deg C (mg/L):  8226
       log Kow used: -0.88 (estimated)
       no-melting pt equation used
 
 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.68033 mg/L
 
 ECOSAR Class Program (ECOSAR v1.00):
    Class(es) found:
       Anilines (Aromatic Amines)
       Phenols
       Schiff Bases
       Vinyl/Allyl Ketones
       Vinyl/Allyl Halides
       Phenol Amines 
 
 Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
   Bond Method :   2.48E-029  atm-m3/mole  (2.51E-024 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:  1.424E-023 atm-m3/mole  (1.442E-018 Pa-m3/mole)
      VP:   1.97E-019 mm Hg (source: MPBPVP)
      WS:   8.23E+003 mg/L (source: WSKOWWIN)
 
 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.88  (KowWin est)
  Log Kaw used:  -26.994  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  26.114
      Log Koa (experimental database):  None
 
 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1414
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9938  (months      )
   Biowin4 (Primary Survey Model) :   3.0321  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.6292
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.8987
 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):  6.48E-014 Pa (4.86E-016 mm Hg)
  Log Koa (Koawin est  ): 26.114
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.63E+007 
       Octanol/air (Koa) model:  3.19E+013 
   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 = 211.8423 E-12 cm3/molecule-sec
      Half-Life =     0.050 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.606 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.024500 E-17 cm3/molecule-sec
      Half-Life =    46.775 Days (at 7E11 mol/cm3)
   Reaction With Nitrate Radicals May Be Important!
   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    :  1.345E+004  L/kg (MCI method)
      Log Koc:  4.129       (MCI method)
      Koc    :  4.923  L/kg (Kow method)
      Log Koc:  0.692       (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) = -2.1157 days (HL = 0.007661 days)
   Log BCF Arnot-Gobas method (upper trophic) = -0.048 (BCF = 0.8963)
   Log BAF Arnot-Gobas method (upper trophic) = -0.048 (BAF = 0.8963)
       log Kow used: -0.88 (estimated)
 
 Volatilization from Water:
    Henry LC:  2.48E-029 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.018E+025  hours   (2.091E+024 days)
    Half-Life from Model Lake : 5.474E+026  hours   (2.281E+025 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       5.34e-013       1.21         1000       
   Water     7.64            1.44e+003    1000       
   Soil      84.5            2.88e+003    1000       
   Sediment  7.84            1.3e+004     0          
     Persistence Time: 3.1e+003 hr