CAS Num: 012227-78-0
SMILES : c42Oc5c(I)c(O)c(I)cc5C3(c4cc(I)c(O)c2I)OC(=O)c1ccccc31
CHEM   : Spiro[isobenzofuran-1(3H),9'-[9H]xanthen]-3-one, 3',6'-dihydroxy-2',4
         ',5',7'-tetraiodo-, aluminum salt (3:2)
MOL FOR: C20 H8 I4 O5 
MOL WT : 835.90
------------------------------ 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) =  8.02

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.43):
    Boiling Pt (deg C):  726.15  (Adapted Stein & Brown method)
    Melting Pt (deg C):  318.24  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.15E-020  (Modified Grain method)
    VP (Pa, 25 deg C) :  8.19E-018  (Modified Grain method)
    MP  (exp database):  303 dec deg C
    Subcooled liquid VP: 7.87E-017 mm Hg (25 deg C, Mod-Grain method)
                       : 1.05E-014 Pa (25 deg C, Mod-Grain method)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  1.795e-007
       log Kow used: 8.02 (estimated)
       no-melting pt equation used
     Water Sol (Exper. database match) =  700 mg/L ( deg C)
        Exper. Ref:  Green, FJ (1990)

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3.27e-006 mg/L

 ECOSAR Class Program (ECOSAR v1.00):
    Class(es) found:
       Esters
       Phenols, Poly 

 Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
   Bond Method :   2.57E-019  atm-m3/mole  (2.61E-014 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:  3.768E-013 atm-m3/mole  (3.818E-008 Pa-m3/mole)
      VP:   6.15E-020 mm Hg (source: MPBPVP)
      WS:   1.8E-007 mg/L (source: WSKOWWIN)

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  8.02  (KowWin est)
  Log Kaw used:  -16.979  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  24.999
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -2.3311
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.1549  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.3655  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -2.5264
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4406
 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):  1.05E-014 Pa (7.87E-017 mm Hg)
  Log Koa (Koawin est  ): 24.999
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.86E+008 
       Octanol/air (Koa) model:  2.45E+012 
   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 =   5.8653 E-12 cm3/molecule-sec
      Half-Life =     1.824 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    21.883 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    :  1.937E+006  L/kg (MCI method)
      Log Koc:  6.287       (MCI method)
      Koc    :  4.259E+005  L/kg (Kow method)
      Log Koc:  5.629       (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 = 3.624 (BCF = 4212 L/kg wet-wt)
   Log Biotransformation Half-life (HL) = -2.4343 days (HL = 0.003678 days)
   Log BCF Arnot-Gobas method (upper trophic) = 0.146 (BCF = 1.398)
   Log BAF Arnot-Gobas method (upper trophic) = 0.146 (BAF = 1.399)
       log Kow used: 8.02 (estimated)

 Volatilization from Water:
    Henry LC:  2.57E-019 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.587E+015  hours   (2.744E+014 days)
    Half-Life from Model Lake : 7.185E+016  hours   (2.994E+015 days)

 Removal In Wastewater Treatment:
    Total removal:              94.02  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.24  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       0.00468         43.8         1000       
   Water     1.34            4.32e+003    1000       
   Soil      62              8.64e+003    1000       
   Sediment  36.7            3.89e+004    0          
     Persistence Time: 1.25e+004 hr