CAS Number: 7608-44-8
SMILES : CC(C)C=Cc1c(cc2c(c1O)C(=O)C(=C(O2)c3c(cc(cc3)O)O)CC=C(C)C)OC
CHEM   : 
MOL FOR: C26 H28 O6 
MOL WT : 436.51
------------------------------ 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) =  7.50
 
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
    Boiling Pt (deg C):  600.04  (Adapted Stein & Brown method)
    Melting Pt (deg C):  259.33  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.65E-015  (Modified Grain method)
    VP (Pa, 25 deg C) :  2.21E-013  (Modified Grain method)
    Subcooled liquid VP: 6.02E-013 mm Hg (25 deg C, Mod-Grain method)
                       : 8.03E-011 Pa (25 deg C, Mod-Grain method)
 
 Water Solubility Estimate from Log Kow (WSKOW v1.42):
    Water Solubility at 25 deg C (mg/L):  0.002704
       log Kow used: 7.50 (estimated)
       no-melting pt equation used
 
 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.030383 mg/L
 
 ECOSAR Class Program (ECOSAR v1.11):
    Class(es) found:
       Vinyl/Allyl Ketones
       Vinyl/Allyl Ethers
       Phenols, Poly 
 
 Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
   Bond Method :   2.17E-017  atm-m3/mole  (2.20E-012 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:  3.505E-013 atm-m3/mole  (3.551E-008 Pa-m3/mole)
      VP:   1.65E-015 mm Hg (source: MPBPVP)
      WS:   0.0027 mg/L (source: WSKOWWIN)
 
 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  7.50  (KowWin est)
  Log Kaw used:  -15.052  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  22.552
      Log Koa (experimental database):  None
 
 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1578
   Biowin2 (Non-Linear Model)     :   0.9729
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2650  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4691  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1666
   Biowin6 (MITI Non-Linear Model):   0.0157
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0976
 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):  8.03E-011 Pa (6.02E-013 mm Hg)
  Log Koa (Koawin est  ): 22.552
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.74E+004 
       Octanol/air (Koa) model:  8.75E+009 
   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 = 386.5302 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant = 394.1302 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =   19.924 Min (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =   19.540 Min (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
   Ozone Reaction:
      OVERALL Ozone Rate Constant =   118.074989 E-17 cm3/molecule-sec [Cis-]
      OVERALL Ozone Rate Constant =   124.899994 E-17 cm3/molecule-sec [Trans-]
      Half-Life =    13.976 Min (at 7E11 mol/cm3) [Cis-isomer]
      Half-Life =    13.212 Min (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    :  5.148E+005  L/kg (MCI method)
      Log Koc:  5.712       (MCI method)
      Koc    :  7.613E+005  L/kg (Kow method)
      Log Koc:  5.882       (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 = 3.293 (BCF = 1964 L/kg wet-wt)
   Log Biotransformation Half-life (HL) = -0.0253 days (HL = 0.9433 days)
   Log BCF Arnot-Gobas method (upper trophic) = 1.717 (BCF = 52.1)
   Log BAF Arnot-Gobas method (upper trophic) = 1.980 (BAF = 95.41)
       log Kow used: 7.50 (estimated)
 
 Volatilization from Water:
    Henry LC:  2.17E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.637E+013  hours   (2.349E+012 days)
    Half-Life from Model Lake : 6.149E+014  hours   (2.562E+013 days)
 
 Removal In Wastewater Treatment:
    Total removal:              93.98  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.20  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       0.000242        0.172        1000       
   Water     4.54            900          1000       
   Soil      53.9            1.8e+003     1000       
   Sediment  41.6            8.1e+003     0          
     Persistence Time: 2.93e+003 hr