CAS Num: 004680-78-8
SMILES : CCN(Cc1cccc(c1)S(O[Na])(=O)=O)c2ccc(cc2)C(=C3C=CC(C=C3)=N(CC)Cc4cccc(
         c4)S(O)(=O)=O)c5ccccc5
CHEM   : Benzenemethanaminium, N-ethyl-N-[4-[[4-[ethyl[(3-sulfophenyl)methyl]a
         mino]phenyl]phenylmethylene]-2,5-cyclohexadien-1-y
MOL FOR: C37 H36 N2 O6 S2 Na1 
MOL WT : 691.82
------------------------------ EPI SUMMARY (v4.00) --------------------------
 Physical Property Inputs:
    Water Solubility (mg/L):   ------
    Vapor Pressure (mm Hg) :   ------
    Henry LC (atm-m3/mole) :   ------
    Log Kow (octanol-water):   ------
    Boiling Point (deg C)  :   ------
    Melting Point (deg C)  :   ------

 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  -3.20

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.43):
    Boiling Pt (deg C):  1241.69  (Adapted Stein & Brown method)
    Melting Pt (deg C):  349.84  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.18E-039  (Modified Grain method)
    VP (Pa, 25 deg C) :  9.57E-037  (Modified Grain method)
    Subcooled liquid VP: 3.68E-035 mm Hg (25 deg C, Mod-Grain method)
                       : 4.9E-033 Pa (25 deg C, Mod-Grain method)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  216.8
       log Kow used: -3.20 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3.5646e-005 mg/L

 ECOSAR Class Program (ECOSAR v1.00):
    Class(es) found:
       Neutral Organics-acid

 Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
   Bond Method :   4.85E-029  atm-m3/mole  (4.91E-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:  4.199E-033 atm-m3/mole  (4.254E-028 Pa-m3/mole)
      VP:   1E-030 mm Hg (source: MPBPVP)
      WS:   217 mg/L (source: WSKOWWIN)

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -3.20  (KowWin est)
  Log Kaw used:  -26.703  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  23.503
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.0961
   Biowin2 (Non-Linear Model)     :   0.0001
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7705  (months      )
   Biowin4 (Primary Survey Model) :   2.6415  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -1.1777
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -3.2502
 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):  4.91E-033 Pa (3.68E-035 mm Hg)
  Log Koa (Koawin est  ): 23.503
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  6.11E+026 
       Octanol/air (Koa) model:  7.82E+010 
   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 = 412.6986 E-12 cm3/molecule-sec
      Half-Life =     0.026 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    18.660 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):
      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    :  2.282E+009  L/kg (MCI method)
      Log Koc:  9.358       (MCI method)
      Koc    :  0.123  L/kg (Kow method)
      Log Koc:  -0.910      (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 v3.00):
   Log BCF from regression-based method = 0.500 (BCF = 3.162 L/kg wet-wt)
   Log Biotransformation Half-life (HL) = -1.2691 days (HL = 0.05382 days)
   Log BCF Arnot-Gobas method (upper trophic) = 0.126 (BCF = 1.338)
   Log BAF Arnot-Gobas method (upper trophic) = 0.126 (BAF = 1.338)
       log Kow used: 0.79 (estimated)

 Volatilization from Water:
    Henry LC:  4.85E-029 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.175E+025  hours   (1.323E+024 days)
    Half-Life from Model Lake : 3.464E+026  hours   (1.443E+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       0.00171         0.171        1000       
   Water     1.3             1.44e+003    1000       
   Soil      29.3            2.88e+003    1000       
   Sediment  69.4            1.3e+004     0          
     Persistence Time: 4.75e+003 hr