CAS Num: 000860-22-0
SMILES : [Na]OS(=O)(=O)c4ccc3NC(=C2Nc1ccc(cc1C2(=O))S(O[Na])(=O)=O)C(=O)c3c4
CHEM   : 1H-Indole-5-sulfonic acid, 2-(1,3-dihydro-3-oxo-5-sulfo-2H-indol-2-yl
         idene)-2,3-dihydro-3-oxo-, disodium salt
MOL FOR: C16 H8 N2 O8 S2 Na2 
MOL WT : 466.35
------------------------------ 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) =  -3.57

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.43):
    Boiling Pt (deg C):  883.56  (Adapted Stein & Brown method)
    Melting Pt (deg C):  349.84  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.16E-022  (Modified Grain method)
    VP (Pa, 25 deg C) :  4.21E-020  (Modified Grain method)
    Subcooled liquid VP: 1.62E-018 mm Hg (25 deg C, Mod-Grain method)
                       : 2.16E-016 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: -3.57 (estimated)
       no-melting pt equation used
     Water Sol (Exper. database match) =  1e+004 mg/L (25 deg C)
        Exper. Ref:  MERCK INDEX (1996)

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.7869 mg/L

 ECOSAR Class Program (ECOSAR v1.00):
    Class(es) found:
       Vinyl/Allyl Ketones
       Vinyl/Allyl Amines

 Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
   Bond Method :   1.10E-026  atm-m3/mole  (1.12E-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:  1.939E-028 atm-m3/mole  (1.965E-023 Pa-m3/mole)
      VP:   3.16E-022 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:  -3.57  (KowWin est)
  Log Kaw used:  -24.347  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  20.777
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.3549
   Biowin2 (Non-Linear Model)     :   0.0001
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2353  (months      )
   Biowin4 (Primary Survey Model) :   3.0204  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.5308
   Biowin6 (MITI Non-Linear Model):   0.0002
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.8296
 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):  2.16E-016 Pa (1.62E-018 mm Hg)
  Log Koa (Koawin est  ): 20.777
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.39E+010 
       Octanol/air (Koa) model:  1.47E+008 
   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 =  21.4786 E-12 cm3/molecule-sec
      Half-Life =     0.498 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     5.976 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.175000 E-17 cm3/molecule-sec
      Half-Life =     6.549 Days (at 7E11 mol/cm3)
   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    :  42.62  L/kg (MCI method)
      Log Koc:  1.630       (MCI method)
      Koc    :  0.1798  L/kg (Kow method)
      Log Koc:  -0.745      (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) = -2.0756 days (HL = 0.008403 days)
   Log BCF Arnot-Gobas method (upper trophic) = -0.048 (BCF = 0.8957)
   Log BAF Arnot-Gobas method (upper trophic) = -0.048 (BAF = 0.8957)
       log Kow used: -0.99 (estimated)

 Volatilization from Water:
    Henry LC:  1.1E-026 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.149E+023  hours   (4.789E+021 days)
    Half-Life from Model Lake : 1.254E+024  hours   (5.225E+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       1.37e-007       11.1         1000       
   Water     22.8            1.44e+003    1000       
   Soil      77.1            2.88e+003    1000       
   Sediment  0.0919          1.3e+004     0          
     Persistence Time: 1.91e+003 hr