CAS Number: 6252-76-2
SMILES : Cc1ccccc1Nc2ccc3c(c5ccccc5C(=O)O)c4ccc(Nc6ccc(S(=O)(=O)O([Na]))cc6C)c
         c4oc3c2
CHEM   : Xanthylium, 9-(2-carboxyphenyl)-3-[(2-methylphenyl)amino]-6-[(2-methy
         l-4-sulfophenyl)amino]-, hydroxide, inner salt, mo
MOL FOR: C34 H26 N2 O6 S1 Na1 
MOL WT : 613.65
    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) =  4.06
 
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
    Boiling Pt (deg C):  1072.24  (Adapted Stein & Brown method)
    Melting Pt (deg C):  349.84  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.49E-027  (Modified Grain method)
    VP (Pa, 25 deg C) :  1.99E-025  (Modified Grain method)
    Subcooled liquid VP: 7.63E-024 mm Hg (25 deg C, Mod-Grain method)
                       : 1.02E-021 Pa (25 deg C, Mod-Grain method)
 
 Water Solubility Estimate from Log Kow (WSKOW v1.42):
    Water Solubility at 25 deg C (mg/L):  0.003477
       log Kow used: 4.06 (estimated)
       no-melting pt equation used
 
 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  7.6799e-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 :   1.34E-024  atm-m3/mole  (1.35E-019 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:  3.460E-025 atm-m3/mole  (3.506E-020 Pa-m3/mole)
      VP:   1.49E-027 mm Hg (source: MPBPVP)
      WS:   0.00348 mg/L (source: WSKOWWIN)
 
 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.06  (KowWin est)
  Log Kaw used:  -22.261  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  26.321
      Log Koa (experimental database):  None
 
 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.0608
   Biowin2 (Non-Linear Model)     :   0.0013
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7022  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.6697  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.7417
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.1967
 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):  1.02E-021 Pa (7.63E-024 mm Hg)
  Log Koa (Koawin est  ): 26.321
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.95E+015 
       Octanol/air (Koa) model:  5.14E+013 
   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 = 400.7920 E-12 cm3/molecule-sec
      Half-Life =     0.027 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    19.215 Min
   Ozone Reaction:
      No Ozone Reaction Estimation
   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    :  4.55E+006  L/kg (MCI method)
      Log Koc:  6.658       (MCI method)
      Koc    :  228.2  L/kg (Kow method)
      Log Koc:  2.358       (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) = -0.1176 days (HL = 0.7627 days)
   Log BCF Arnot-Gobas method (upper trophic) = 2.448 (BCF = 280.7)
   Log BAF Arnot-Gobas method (upper trophic) = 2.457 (BAF = 286.7)
       log Kow used: 5.84 (estimated)
 
 Volatilization from Water:
    Henry LC:  1.34E-024 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.082E+021  hours   (4.51E+019 days)
    Half-Life from Model Lake : 1.181E+022  hours   (4.92E+020 days)
 
 Removal In Wastewater Treatment:
    Total removal:              32.88  percent
    Total biodegradation:        0.34  percent
    Total sludge adsorption:    32.54  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       0.00278         0.641        1000       
   Water     0.784           4.32e+003    1000       
   Soil      40.1            8.64e+003    1000       
   Sediment  59.1            3.89e+004    0          
     Persistence Time: 1.06e+004 hr