CAS Number: 77053-45-3
SMILES : c1cc(c(cc1C2C(c3c(O2)c(cc(c3)C=CC(=O))O)CO)O)O
CHEM   : 
MOL FOR: C18 H16 O6 
MOL WT : 328.32
------------------------------ 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) =  1.48
 
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
    Boiling Pt (deg C):  534.56  (Adapted Stein & Brown method)
    Melting Pt (deg C):  228.74  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.05E-013  (Modified Grain method)
    VP (Pa, 25 deg C) :  1.4E-011  (Modified Grain method)
    Subcooled liquid VP: 1.62E-011 mm Hg (25 deg C, Mod-Grain method)
                       : 2.16E-009 Pa (25 deg C, Mod-Grain method)
 
 Water Solubility Estimate from Log Kow (WSKOW v1.42):
    Water Solubility at 25 deg C (mg/L):  5597
       log Kow used: 1.48 (estimated)
       no-melting pt equation used
 
 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  7830.9 mg/L
 
 ECOSAR Class Program (ECOSAR v1.11):
    Class(es) found:
       Vinyl/Allyl Aldehydes
       Phenols, Poly 
 
 Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
   Bond Method :   2.04E-025  atm-m3/mole  (2.06E-020 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:  8.104E-018 atm-m3/mole  (8.212E-013 Pa-m3/mole)
      VP:   1.05E-013 mm Hg (source: MPBPVP)
      WS:   5.6E+003 mg/L (source: WSKOWWIN)
 
 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.48  (KowWin est)
  Log Kaw used:  -23.079  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  24.559
      Log Koa (experimental database):  None
 
 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.5686
   Biowin2 (Non-Linear Model)     :   1.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6921  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.8278  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7792
   Biowin6 (MITI Non-Linear Model):   0.7677
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.8651
 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-009 Pa (1.62E-011 mm Hg)
  Log Koa (Koawin est  ): 24.559
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.39E+003 
       Octanol/air (Koa) model:  8.89E+011 
   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 = 170.5631 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant = 173.1471 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =    0.753 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =    0.741 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.168000 E-17 cm3/molecule-sec [Cis-]
      OVERALL Ozone Rate Constant =     0.336000 E-17 cm3/molecule-sec [Trans-]
      Half-Life =     6.821 Days (at 7E11 mol/cm3) [Cis-isomer]
      Half-Life =     3.411 Days (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    :  533.1  L/kg (MCI method)
      Log Koc:  2.727       (MCI method)
      Koc    :  45.65  L/kg (Kow method)
      Log Koc:  1.659       (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 = 0.388 (BCF = 2.444 L/kg wet-wt)
   Log Biotransformation Half-life (HL) = -2.7787 days (HL = 0.001665 days)
   Log BCF Arnot-Gobas method (upper trophic) = 0.165 (BCF = 1.461)
   Log BAF Arnot-Gobas method (upper trophic) = 0.165 (BAF = 1.461)
       log Kow used: 1.48 (estimated)
 
 Volatilization from Water:
    Henry LC:  2.04E-025 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:   5.2E+021  hours   (2.167E+020 days)
    Half-Life from Model Lake : 5.673E+022  hours   (2.364E+021 days)
 
 Removal In Wastewater Treatment:
    Total removal:               1.97  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.87  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       1.28e-013       1.49         1000       
   Water     12.4            900          1000       
   Soil      87.2            1.8e+003     1000       
   Sediment  0.367           8.1e+003     0          
     Persistence Time: 1.8e+003 hr