CAS Number: 6537-80-0
SMILES : c1cc(c(cc1C=CC(=O)OC(C(=O)O)C(OC(=O)C=Cc2cc(c(cc2)O)O)C(=O)O)O)O
CHEM   : (2R,3R)-2,3-bis[[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy]butanedi
         oicacid acid
MOL FOR: C22 H18 O12 
MOL WT : 474.38
------------------------------ EPI SUMMARY (v4.00) --------------------------
    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 v1.67 estimate) =  3.03
 
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
    Boiling Pt (deg C):  696.44  (Adapted Stein & Brown method)
    Melting Pt (deg C):  304.36  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.98E-019  (Modified Grain method)
    VP (Pa, 25 deg C) :  6.64E-017  (Modified Grain method)
    Subcooled liquid VP: 6.64E-016 mm Hg (25 deg C, Mod-Grain method)
                       : 8.85E-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):  25.62
       log Kow used: 3.03 (estimated)
       no-melting pt equation used
 
 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1951.9 mg/L
 
 ECOSAR Class Program (ECOSAR v1.00):
    Class(es) found:
       Acrylates-acid
 
 Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
   Bond Method :   1.00E-034  atm-m3/mole  (1.02E-029 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:  1.213E-020 atm-m3/mole  (1.229E-015 Pa-m3/mole)
      VP:   4.98E-019 mm Hg (source: MPBPVP)
      WS:   25.6 mg/L (source: WSKOWWIN)
 
 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.03  (KowWin est)
  Log Kaw used:  -32.388  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  35.418
      Log Koa (experimental database):  None
 
 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.4787
   Biowin2 (Non-Linear Model)     :   0.9999
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.3860  (days-weeks  )
   Biowin4 (Primary Survey Model) :   4.5511  (hours-days  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5803
   Biowin6 (MITI Non-Linear Model):   0.1949
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.6778
 Ready Biodegradability Prediction:   YES
 
Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!
 
 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  8.85E-014 Pa (6.64E-016 mm Hg)
  Log Koa (Koawin est  ): 35.418
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.39E+007 
       Octanol/air (Koa) model:  6.43E+022 
   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 =  89.9479 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant =  95.2679 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =    1.427 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =    1.347 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     2.100000 E-17 cm3/molecule-sec [Cis-]
      OVERALL Ozone Rate Constant =     4.200000 E-17 cm3/molecule-sec [Trans-]
      Half-Life =    13.097 Hrs (at 7E11 mol/cm3) [Cis-isomer]
      Half-Life =     6.549 Hrs (at 7E11 mol/cm3) [Trans-isomer]
   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    :  2.093E+004  L/kg (MCI method)
      Log Koc:  4.321       (MCI method)
      Koc    :  233.3  L/kg (Kow method)
      Log Koc:  2.368       (Kow method)
 
 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:
  Total Kb for pH > 8 at 25 deg C :  1.703E-002  L/mol-sec
  Kb Half-Life at pH 8:       1.290  years  
  Kb Half-Life at pH 7:      12.896  years  
    (Total Kb applies only to esters, carbmates, alkyl halides)
 
 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) = -3.7189 days (HL = 0.000191 days)
   Log BCF Arnot-Gobas method (upper trophic) = 0.783 (BCF = 6.068)
   Log BAF Arnot-Gobas method (upper trophic) = 0.783 (BAF = 6.068)
       log Kow used: 3.03 (estimated)
 
 Volatilization from Water:
    Henry LC:  1E-034 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.275E+031  hours   (5.313E+029 days)
    Half-Life from Model Lake : 1.391E+032  hours   (5.796E+030 days)
 
 Removal In Wastewater Treatment:
    Total removal:               5.95  percent
    Total biodegradation:        0.13  percent
    Total sludge adsorption:     5.83  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       8.63e-018       2.34         1000       
   Water     16.6            208          1000       
   Soil      77.1            416          1000       
   Sediment  6.29            1.87e+003    0          
     Persistence Time: 493 hr