CAS Number: 129-17-9
SMILES : C1(=C(c3ccc(N(CC)CC)cc3)c2c(S(=O)(=O)O([Na]))ccc(S(=O)(=O)O)c2)C=CC(=
         N(CC)(CC))C=C1
CHEM   : Ethanaminium, N-[4-[[4-(diethylamino)phenyl](2,4-disulfophenyl)methyl
         ene]-2,5-cyclohexadien-1-ylidene]-N-ethyl-, hydrox
MOL FOR: C27 H32 N2 O6 S2 Na1 
MOL WT : 567.68
    Vapor Pressure (mm Hg) :   ------
    Henry LC (atm-m3/mole) :   ------
    Log Kow (octanol-water):   ------
 Physical Property Inputs:
------------------------------ EPI SUMMARY (v3.20) --------------------------
    Water Solubility (mg/L):   ------
    Boiling Point (deg C)  :   ------
    Melting Point (deg C)  :   ------
 
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.68 estimate) =  -5.34
 
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
    Boiling Pt (deg C):  1096.59  (Adapted Stein & Brown method)
    Melting Pt (deg C):  349.84  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.59E-034  (Modified Grain method)
    VP (Pa, 25 deg C) :  1.15E-031  (Modified Grain method)
    Subcooled liquid VP: 4.4E-030 mm Hg (25 deg C, Mod-Grain method)
                       : 5.87E-028 Pa (25 deg C, Mod-Grain method)
 
 Water Solubility Estimate from Log Kow (WSKOW v1.42):
    Water Solubility at 25 deg C (mg/L):  9.458e+004
       log Kow used: -5.34 (estimated)
       no-melting pt equation used
     Water Sol (Exper. database match) =  3e+004 mg/L ( deg C)
        Exper. Ref:  GREEN,FJ (1990)
 
 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.18286 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 :   1.31E-026  atm-m3/mole  (1.33E-021 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:  7.898E-036 atm-m3/mole  (8.002E-031 Pa-m3/mole)
      VP:   1E-030 mm Hg (source: MPBPVP)
      WS:   9.46E+004 mg/L (source: WSKOWWIN)
 
 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -5.34  (KowWin est)
  Log Kaw used:  -24.271  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.931
      Log Koa (experimental database):  None
 
 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.1650
   Biowin2 (Non-Linear Model)     :   0.0001
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0229  (months      )
   Biowin4 (Primary Survey Model) :   2.8157  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.6795
   Biowin6 (MITI Non-Linear Model):   0.0001
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.6066
 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):  5.87E-028 Pa (4.4E-030 mm Hg)
  Log Koa (Koawin est  ): 18.931
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.11E+021 
       Octanol/air (Koa) model:  2.09E+006 
   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 = 409.2121 E-12 cm3/molecule-sec
      Half-Life =     0.026 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    18.819 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    :  5.522E+006  L/kg (MCI method)
      Log Koc:  6.742       (MCI method)
      Koc    :  0.008058  L/kg (Kow method)
      Log Koc:  -2.094      (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) = -1.6000 days (HL = 0.02512 days)
   Log BCF Arnot-Gobas method (upper trophic) = -0.048 (BCF = 0.8954)
   Log BAF Arnot-Gobas method (upper trophic) = -0.048 (BAF = 0.8954)
       log Kow used: -1.34 (estimated)
 
 Volatilization from Water:
    Henry LC:  1.31E-026 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.065E+023  hours   (4.437E+021 days)
    Half-Life from Model Lake : 1.162E+024  hours   (4.84E+022 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       0.00175         0.171        1000       
   Water     1.44            1.44e+003    1000       
   Soil      29.9            2.88e+003    1000       
   Sediment  68.6            1.3e+004     0          
     Persistence Time: 4.65e+003 hr