CAS Number: 132998-83-5
SMILES : CC(=C)C(Cc1c(ccc(c1O)C(=O)C=Cc2ccc(cc2)O)OC)O
CHEM   : 
MOL FOR: C21 H22 O5 
MOL WT : 354.41
------------------------------ EPI SUMMARY (v4.10) --------------------------
 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) =  4.45
 
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
    Boiling Pt (deg C):  511.71  (Adapted Stein & Brown method)
    Melting Pt (deg C):  218.07  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.12E-013  (Modified Grain method)
    VP (Pa, 25 deg C) :  9.5E-011  (Modified Grain method)
    Subcooled liquid VP: 8.18E-011 mm Hg (25 deg C, Mod-Grain method)
                       : 1.09E-008 Pa (25 deg C, Mod-Grain method)
 
 Water Solubility Estimate from Log Kow (WSKOW v1.42):
    Water Solubility at 25 deg C (mg/L):  11.39
       log Kow used: 4.45 (estimated)
       no-melting pt equation used
 
 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1168.7 mg/L
 
 ECOSAR Class Program (ECOSAR v1.00):
    Class(es) found:
       Vinyl/Allyl Ketones
       Vinyl/Allyl Alcohols
       Phenols, Poly 
 
 Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
   Bond Method :   2.06E-017  atm-m3/mole  (2.09E-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:  2.915E-014 atm-m3/mole  (2.954E-009 Pa-m3/mole)
      VP:   7.12E-013 mm Hg (source: MPBPVP)
      WS:   11.4 mg/L (source: WSKOWWIN)
 
 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.45  (KowWin est)
  Log Kaw used:  -15.075  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.525
      Log Koa (experimental database):  None
 
 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1626
   Biowin2 (Non-Linear Model)     :   0.9639
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5333  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5316  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2289
   Biowin6 (MITI Non-Linear Model):   0.0512
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3970
 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):  1.09E-008 Pa (8.18E-011 mm Hg)
  Log Koa (Koawin est  ): 19.525
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  275 
       Octanol/air (Koa) model:  8.22E+006 
   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 = 282.0261 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant = 284.6861 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =   27.306 Min (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =   27.051 Min (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     2.250000 E-17 cm3/molecule-sec [Cis-]
      OVERALL Ozone Rate Constant =     3.300000 E-17 cm3/molecule-sec [Trans-]
      Half-Life =   733.439 Min (at 7E11 mol/cm3) [Cis-isomer]
      Half-Life =   500.072 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    :  5099  L/kg (MCI method)
      Log Koc:  3.707       (MCI method)
      Koc    :  3633  L/kg (Kow method)
      Log Koc:  3.560       (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 = 1.761 (BCF = 57.71 L/kg wet-wt)
   Log Biotransformation Half-life (HL) = -1.0565 days (HL = 0.0878 days)
   Log BCF Arnot-Gobas method (upper trophic) = 1.575 (BCF = 37.61)
   Log BAF Arnot-Gobas method (upper trophic) = 1.575 (BAF = 37.61)
       log Kow used: 4.45 (estimated)
 
 Volatilization from Water:
    Henry LC:  2.06E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.351E+013  hours   (2.229E+012 days)
    Half-Life from Model Lake : 5.837E+014  hours   (2.432E+013 days)
 
 Removal In Wastewater Treatment:
    Total removal:              53.37  percent
    Total biodegradation:        0.50  percent
    Total sludge adsorption:    52.87  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       2.3e-006        0.847        1000       
   Water     10.8            900          1000       
   Soil      86              1.8e+003     1000       
   Sediment  3.18            8.1e+003     0          
     Persistence Time: 1.9e+003 hr