CAS Number: 6358-69-6
SMILES : c12c3c4c(S(=O)(=O)O([Na]))cc(c3ccc1c(O)cc(S(=O)(=O)O([Na]))c2cc4)S(=O
         )(=O)O([Na])
CHEM   : 1,3,6-Pyrenetrisulfonic acid, 8-hydroxy-, trisodium salt
MOL FOR: C16 H7 O10 S3 Na3 
MOL WT : 524.38
------------------------------ 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) =  -3.97
 
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
    Boiling Pt (deg C):  932.22  (Adapted Stein & Brown method)
    Melting Pt (deg C):  349.84  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.86E-025  (Modified Grain method)
    VP (Pa, 25 deg C) :  2.48E-023  (Modified Grain method)
    Subcooled liquid VP: 9.54E-022 mm Hg (25 deg C, Mod-Grain method)
                       : 1.27E-019 Pa (25 deg C, Mod-Grain method)
 
 Water Solubility Estimate from Log Kow (WSKOW v1.42):
    Water Solubility at 25 deg C (mg/L):  3.62e+005
       log Kow used: -3.97 (estimated)
       no-melting pt equation used
 
 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.011454 mg/L
 
 ECOSAR Class Program (ECOSAR v1.00):
    Class(es) found:
       Phenols
 
 Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
   Bond Method :   8.91E-029  atm-m3/mole  (9.03E-024 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:  3.545E-031 atm-m3/mole  (3.592E-026 Pa-m3/mole)
      VP:   1.86E-025 mm Hg (source: MPBPVP)
      WS:   3.62E+005 mg/L (source: WSKOWWIN)
 
 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -3.97  (KowWin est)
  Log Kaw used:  -26.439  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  22.469
      Log Koa (experimental database):  None
 
 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.6835
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8698  (months      )
   Biowin4 (Primary Survey Model) :   2.5886  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.4718
   Biowin6 (MITI Non-Linear Model):   0.0006
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.7863
 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):  1.27E-019 Pa (9.54E-022 mm Hg)
  Log Koa (Koawin est  ): 22.469
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.36E+013 
       Octanol/air (Koa) model:  7.23E+009 
   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 =   1.8161 E-12 cm3/molecule-sec
      Half-Life =     5.890 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    70.674 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   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    :  2.45E+005  L/kg (MCI method)
      Log Koc:  5.389       (MCI method)
      Koc    :  0.07871  L/kg (Kow method)
      Log Koc:  -1.104      (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) = -4.0599 days (HL = 8.713e-005 days)
   Log BCF Arnot-Gobas method (upper trophic) = -0.047 (BCF = 0.8979)
   Log BAF Arnot-Gobas method (upper trophic) = -0.047 (BAF = 0.8979)
       log Kow used: -0.60 (estimated)
 
 Volatilization from Water:
    Henry LC:  8.91E-029 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.505E+025  hours   (6.27E+023 days)
    Half-Life from Model Lake : 1.642E+026  hours   (6.84E+024 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       7.43e-007       141          1000       
   Water     2.98            1.44e+003    1000       
   Soil      54.2            2.88e+003    1000       
   Sediment  42.8            1.3e+004     0          
     Persistence Time: 4.85e+003 hr