CAS Number: 114912-33-3
SMILES : CC(C(c1cc(c(cc1)OC)OC)O)Oc2c(cc(cc2OC)C=CCO)OC
CHEM   : 
MOL FOR: C22 H28 O7 
MOL WT : 404.46
------------------------------ 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) =  2.48
 
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
    Boiling Pt (deg C):  519.68  (Adapted Stein & Brown method)
    Melting Pt (deg C):  221.79  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.12E-013  (Modified Grain method)
    VP (Pa, 25 deg C) :  1.49E-011  (Modified Grain method)
    Subcooled liquid VP: 1.42E-011 mm Hg (25 deg C, Mod-Grain method)
                       : 1.89E-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):  21.76
       log Kow used: 2.48 (estimated)
       no-melting pt equation used
 
 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  4.5689 mg/L
 
 ECOSAR Class Program (ECOSAR v1.11):
    Class(es) found:
       Benzyl Alcohols
       Vinyl/Allyl Alcohols
 
 Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
   Bond Method :   5.97E-016  atm-m3/mole  (6.05E-011 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:  2.739E-015 atm-m3/mole  (2.775E-010 Pa-m3/mole)
      VP:   1.12E-013 mm Hg (source: MPBPVP)
      WS:   21.8 mg/L (source: WSKOWWIN)
 
 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.48  (KowWin est)
  Log Kaw used:  -13.612  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.092
      Log Koa (experimental database):  None
 
 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.5320
   Biowin2 (Non-Linear Model)     :   1.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3347  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.9087  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.8518
   Biowin6 (MITI Non-Linear Model):   0.6938
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.8629
 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):  1.89E-009 Pa (1.42E-011 mm Hg)
  Log Koa (Koawin est  ): 16.092
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.58E+003 
       Octanol/air (Koa) model:  3.03E+003 
   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 = 286.3422 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant = 293.9422 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =   26.895 Min (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =   26.199 Min (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     6.825000 E-17 cm3/molecule-sec [Cis-]
      OVERALL Ozone Rate Constant =    13.650000 E-17 cm3/molecule-sec [Trans-]
      Half-Life =   241.793 Min (at 7E11 mol/cm3) [Cis-isomer]
      Half-Life =   120.897 Min (at 7E11 mol/cm3) [Trans-isomer]
   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    :  7832  L/kg (MCI method)
      Log Koc:  3.894       (MCI method)
      Koc    :  38.53  L/kg (Kow method)
      Log Koc:  1.586       (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 = 1.050 (BCF = 11.22 L/kg wet-wt)
   Log Biotransformation Half-life (HL) = -1.0114 days (HL = 0.09741 days)
   Log BCF Arnot-Gobas method (upper trophic) = 1.227 (BCF = 16.86)
   Log BAF Arnot-Gobas method (upper trophic) = 1.227 (BAF = 16.86)
       log Kow used: 2.48 (estimated)
 
 Volatilization from Water:
    Henry LC:  5.97E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.972E+012  hours   (8.218E+010 days)
    Half-Life from Model Lake : 2.152E+013  hours   (8.965E+011 days)
 
 Removal In Wastewater Treatment:
    Total removal:               3.04  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.94  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       0.000378        0.733        1000       
   Water     10.6            900          1000       
   Soil      84.6            1.8e+003     1000       
   Sediment  4.8             8.1e+003     0          
     Persistence Time: 1.92e+003 hr