CAS Number: 6505-30-2
SMILES : OS(=O)(=O)c3cccc(c3)CN(H)(=C1C=C(C)C(=C(c4c(cc(cc4)N(Cc5cccc(c5)S(=O)
         (=O)O[Na])CC)C)c2ccc(cc2)N(CC)CC)C=C1)CC
CHEM   : C.I. ACID BLUE 104
MOL FOR: C43 H50 N3 O6 S2 Na1 
MOL WT : 792.00
------------------------------ 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) =  1.25
 
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
    Boiling Pt (deg C):  1321.58  (Adapted Stein & Brown method)
    Melting Pt (deg C):  349.84  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.06E-041  (Modified Grain method)
    VP (Pa, 25 deg C) :  1.41E-039  (Modified Grain method)
    Subcooled liquid VP: 5.41E-038 mm Hg (25 deg C, Mod-Grain method)
                       : 7.21E-036 Pa (25 deg C, Mod-Grain method)
 
 Water Solubility Estimate from Log Kow (WSKOW v1.42):
    Water Solubility at 25 deg C (mg/L):  0.007267
       log Kow used: 1.25 (estimated)
       no-melting pt equation used
 
 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  7.92e-007 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 :   1.48E-031  atm-m3/mole  (1.50E-026 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:  1.434E-028 atm-m3/mole  (1.453E-023 Pa-m3/mole)
      VP:   1E-030 mm Hg (source: MPBPVP)
      WS:   0.00727 mg/L (source: WSKOWWIN)
 
 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.25  (KowWin est)
  Log Kaw used:  -29.218  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  30.468
      Log Koa (experimental database):  None
 
 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.4224
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.1975  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.1355  (months      )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -1.4417
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -4.8374
 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):  7.21E-036 Pa (5.41E-038 mm Hg)
  Log Koa (Koawin est  ): 30.468
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.16E+029 
       Octanol/air (Koa) model:  7.21E+017 
   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 = 507.0508 E-12 cm3/molecule-sec
      Half-Life =     0.021 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    15.188 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =   758.335022 E-17 cm3/molecule-sec
      Half-Life =     0.002 Days (at 7E11 mol/cm3)
      Half-Life =      2.176 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:  10.079      (MCI method)
      Koc    :  30.63  L/kg (Kow method)
      Log Koc:  1.486       (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 = 1.000 (BCF = 10 L/kg wet-wt)
   Log Biotransformation Half-life (HL) = -0.0937 days (HL = 0.8059 days)
   Log BCF Arnot-Gobas method (upper trophic) = 2.510 (BCF = 323.7)
   Log BAF Arnot-Gobas method (upper trophic) = 2.513 (BAF = 325.7)
       log Kow used: 5.25 (estimated)
 
 Volatilization from Water:
    Henry LC:  1.48E-031 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.113E+028  hours   (4.639E+026 days)
    Half-Life from Model Lake : 1.215E+029  hours   (5.06E+027 days)
 
 Removal In Wastewater Treatment:
    Total removal:               1.92  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.83  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       0.000151        0.0338       1000       
   Water     0.701           4.32e+003    1000       
   Soil      38.7            8.64e+003    1000       
   Sediment  60.6            3.89e+004    0          
     Persistence Time: 1.07e+004 hr