CAS Num: 005141-20-8
SMILES : [Na]OS(=O)(=O)c3ccc(cc3)C(=C4C=CC(=N(H)(Cc2cccc(c2)S(=O)(=O)O)CC)C=C4
         )c5ccc(cc5)N(Cc1cc(ccc1)S(=O)(=O)O[Na])CC
CHEM   : Benzenemethanaminium, N-ethyl-N-[4-[[4-[ethyl[(3-sulfophenyl)methyl]a
         mino]phenyl](4-sulfophenyl)methylene]-2,5-cyclohex
MOL FOR: C37 H36 N2 O9 S3 Na2 
MOL WT : 794.87
------------------------------ 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) =  -2.74

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.43):
    Boiling Pt (deg C):  1337.02  (Adapted Stein & Brown method)
    Melting Pt (deg C):  349.84  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.97E-042  (Modified Grain method)
    VP (Pa, 25 deg C) :  3.97E-040  (Modified Grain method)
    Subcooled liquid VP: 1.52E-038 mm Hg (25 deg C, Mod-Grain method)
                       : 2.03E-036 Pa (25 deg C, Mod-Grain method)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  17.88
       log Kow used: -2.74 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  4.904e-006 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 :   1.43E-036  atm-m3/mole  (1.45E-031 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:  5.849E-032 atm-m3/mole  (5.927E-027 Pa-m3/mole)
      VP:   1E-030 mm Hg (source: MPBPVP)
      WS:   17.9 mg/L (source: WSKOWWIN)

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -2.74  (KowWin est)
  Log Kaw used:  -34.233  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  31.493
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.4865
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7116  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.5412  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -1.4050
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -3.7498
 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):  2.03E-036 Pa (1.52E-038 mm Hg)
  Log Koa (Koawin est  ): 31.493
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.48E+030 
       Octanol/air (Koa) model:  7.64E+018 
   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 = 411.2574 E-12 cm3/molecule-sec
      Half-Life =     0.026 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    18.726 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    :  1E+010  L/kg (MCI method)
      Log Koc:  10.195      (MCI method)
      Koc    :  0.221  L/kg (Kow method)
      Log Koc:  -0.656      (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) = -0.7304 days (HL = 0.186 days)
   Log BCF Arnot-Gobas method (upper trophic) = 1.007 (BCF = 10.15)
   Log BAF Arnot-Gobas method (upper trophic) = 1.007 (BAF = 10.15)
       log Kow used: 2.05 (estimated)

 Volatilization from Water:
    Henry LC:  1.43E-036 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.154E+033  hours   (4.81E+031 days)
    Half-Life from Model Lake : 1.259E+034  hours   (5.247E+032 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       0.000756        0.171        1000       
   Water     0.7             4.32e+003    1000       
   Soil      38.8            8.64e+003    1000       
   Sediment  60.5            3.89e+004    0          
     Persistence Time: 1.08e+004 hr