CAS Num: 003087-16-9
SMILES : c12c(C(c4ccc(N(C)C)cc4)=C3C=CC(=N(C)C)C=C3)c(O)c(S(=O)(=O)O[Na])cc1cc
         (S(=O)(=O)O)cc2
CHEM   : Methanaminium, N-[4-[[4-(dimethylamino)phenyl](2-hydroxy-3,6-disulfo-
         1-naphthalenyl)methylene]-2,5-cyclohexadien-1-ylid
MOL FOR: C27 H26 N2 O7 S2 Na1 
MOL WT : 577.63
------------------------------ 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) =  -6.61

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.43):
    Boiling Pt (deg C):  1155.91  (Adapted Stein & Brown method)
    Melting Pt (deg C):  349.84  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.4E-036  (Modified Grain method)
    VP (Pa, 25 deg C) :  9.86E-034  (Modified Grain method)
    Subcooled liquid VP: 3.79E-032 mm Hg (25 deg C, Mod-Grain method)
                       : 5.05E-030 Pa (25 deg C, Mod-Grain method)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  1e+006
       log Kow used: -6.61 (estimated)
       no-melting pt equation used
     Water Sol (Exper. database match) =  4e+004 mg/L ( deg C)
        Exper. Ref:  GREEN,FJ (1990)

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  13.177 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
   Bond Method :   4.29E-032  atm-m3/mole  (4.34E-027 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:  7.600E-037 atm-m3/mole  (7.701E-032 Pa-m3/mole)
      VP:   1E-030 mm Hg (source: MPBPVP)
      WS:   1E+006 mg/L (source: WSKOWWIN)

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -6.61  (KowWin est)
  Log Kaw used:  -29.756  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  23.146
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.0540
   Biowin2 (Non-Linear Model)     :   0.0003
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0573  (months      )
   Biowin4 (Primary Survey Model) :   2.8410  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.8344
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.7252
 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):  5.05E-030 Pa (3.79E-032 mm Hg)
  Log Koa (Koawin est  ): 23.146
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.94E+023 
       Octanol/air (Koa) model:  3.44E+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 = 444.3133 E-12 cm3/molecule-sec
      Half-Life =     0.024 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    17.333 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
   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    :  5.91E+006  L/kg (MCI method)
      Log Koc:  6.772       (MCI method)
      Koc    :  0.002347  L/kg (Kow method)
      Log Koc:  -2.629      (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) = -2.6145 days (HL = 0.00243 days)
   Log BCF Arnot-Gobas method (upper trophic) = -0.049 (BCF = 0.893)
   Log BAF Arnot-Gobas method (upper trophic) = -0.049 (BAF = 0.893)
       log Kow used: -2.61 (estimated)

 Volatilization from Water:
    Henry LC:  4.29E-032 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  3.28E+028  hours   (1.367E+027 days)
    Half-Life from Model Lake : 3.578E+029  hours   (1.491E+028 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         0.167        1000       
   Water     1.43            1.44e+003    1000       
   Soil      29.9            2.88e+003    1000       
   Sediment  68.7            1.3e+004     0          
     Persistence Time: 4.66e+003 hr