CAS Number: 39012-86-7
SMILES : Cc1c(c(c2c(c1O)C3(C(=CC(=C(C3(=O))C(=O)C)O([Na]))O2)C)C(=O)C)O
CHEM   : 
MOL FOR: C18 H15 O7 Na1 
MOL WT : 366.31
------------------------------ EPI SUMMARY (v4.11) --------------------------
 Physical Property Inputs:
    Log Kow (octanol-water):   ------
    Boiling Point (deg C)  :   ------
    Melting Point (deg C)  :   ------
    Vapor Pressure (mm Hg) :   ------
    Water Solubility (mg/L):   ------
    Henry LC (atm-m3/mole) :   ------
 
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.68 estimate) =  -2.09
 
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
    Boiling Pt (deg C):  743.19  (Adapted Stein & Brown method)
    Melting Pt (deg C):  326.20  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.09E-021  (Modified Grain method)
    VP (Pa, 25 deg C) :  1.21E-018  (Modified Grain method)
    Subcooled liquid VP: 2.3E-017 mm Hg (25 deg C, Mod-Grain method)
                       : 3.07E-015 Pa (25 deg C, Mod-Grain method)
 
 Water Solubility Estimate from Log Kow (WSKOW v1.42):
    Water Solubility at 25 deg C (mg/L):  1e+006
       log Kow used: -2.09 (estimated)
       no-melting pt equation used
 
 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  37140 mg/L
 
 ECOSAR Class Program (ECOSAR v1.11):
    Class(es) found:
       Vinyl/Allyl Ketones
       Vinyl/Allyl Ethers
       Vinyl/Allyl Alcohols
       Phenols, Poly 
 
 Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
   Bond Method :   9.70E-022  atm-m3/mole  (9.82E-017 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:  4.381E-027 atm-m3/mole  (4.439E-022 Pa-m3/mole)
      VP:   9.09E-021 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:  -2.09  (KowWin est)
  Log Kaw used:  -19.402  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.312
      Log Koa (experimental database):  None
 
 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9971
   Biowin2 (Non-Linear Model)     :   0.6894
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2985  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3483  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6423
   Biowin6 (MITI Non-Linear Model):   0.3063
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.8856
 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):  3.07E-015 Pa (2.3E-017 mm Hg)
  Log Koa (Koawin est  ): 17.312
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  9.78E+008 
       Octanol/air (Koa) model:  5.04E+004 
   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 = 432.0004 E-12 cm3/molecule-sec
      Half-Life =     0.025 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    17.827 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    10.935000 E-17 cm3/molecule-sec
      Half-Life =     0.105 Days (at 7E11 mol/cm3)
      Half-Life =      2.515 Hrs
   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    :  145  L/kg (MCI method)
      Log Koc:  2.161       (MCI method)
      Koc    :  1.375  L/kg (Kow method)
      Log Koc:  0.138       (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) = -3.0322 days (HL = 0.0009286 days)
   Log BCF Arnot-Gobas method (upper trophic) = 0.028 (BCF = 1.067)
   Log BAF Arnot-Gobas method (upper trophic) = 0.028 (BAF = 1.067)
       log Kow used: 0.99 (estimated)
 
 Volatilization from Water:
    Henry LC:  9.7E-022 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.155E+018  hours   (4.813E+016 days)
    Half-Life from Model Lake :  1.26E+019  hours   (5.251E+017 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       0.000798        0.481        1000       
   Water     15.8            900          1000       
   Soil      84              1.8e+003     1000       
   Sediment  0.142           8.1e+003     0          
     Persistence Time: 1.63e+003 hr