CAS Number: 189299-05-6
SMILES : CC1(C=Cc2c(c(c(cc2O1)OC)C(=O)C=Cc3ccc(cc3)O)O)C
CHEM   : 
MOL FOR: C21 H20 O5 
MOL WT : 352.39
------------------------------ 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) =  5.22
 
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
    Boiling Pt (deg C):  496.21  (Adapted Stein & Brown method)
    Melting Pt (deg C):  210.83  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.96E-012  (Modified Grain method)
    VP (Pa, 25 deg C) :  1.06E-009  (Modified Grain method)
    Subcooled liquid VP: 7.5E-010 mm Hg (25 deg C, Mod-Grain method)
                       : 1E-007 Pa (25 deg C, Mod-Grain method)
 
 Water Solubility Estimate from Log Kow (WSKOW v1.42):
    Water Solubility at 25 deg C (mg/L):  0.797
       log Kow used: 5.22 (estimated)
       no-melting pt equation used
 
 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  22.788 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 :   5.20E-015  atm-m3/mole  (5.27E-010 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:  4.631E-012 atm-m3/mole  (4.692E-007 Pa-m3/mole)
      VP:   7.96E-012 mm Hg (source: MPBPVP)
      WS:   0.797 mg/L (source: WSKOWWIN)
 
 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.22  (KowWin est)
  Log Kaw used:  -12.672  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.892
      Log Koa (experimental database):  None
 
 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8981
   Biowin2 (Non-Linear Model)     :   0.8950
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1824  (months      )
   Biowin4 (Primary Survey Model) :   3.3973  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4351
   Biowin6 (MITI Non-Linear Model):   0.1171
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3825
 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):  1E-007 Pa (7.5E-010 mm Hg)
  Log Koa (Koawin est  ): 17.892
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  30 
       Octanol/air (Koa) model:  1.91E+005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 
 
 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 278.2016 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant = 280.8616 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =   27.682 Min (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =   27.420 Min (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     3.150000 E-17 cm3/molecule-sec [Cis-]
      OVERALL Ozone Rate Constant =     4.200000 E-17 cm3/molecule-sec [Trans-]
      Half-Life =   523.885 Min (at 7E11 mol/cm3) [Cis-isomer]
      Half-Life =   392.914 Min (at 7E11 mol/cm3) [Trans-isomer]
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi):
      0.999 (Junge-Pankow, Mackay avg)
      1 (Koa method)
    Note: the sorbed fraction may be resistant to atmospheric oxidation
 
 Soil Adsorption Coefficient (KOCWIN v2.00):
      Koc    :  2.154E+004  L/kg (MCI method)
      Log Koc:  4.333       (MCI method)
      Koc    :  2.842E+004  L/kg (Kow method)
      Log Koc:  4.454       (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 = 2.525 (BCF = 334.8 L/kg wet-wt)
   Log Biotransformation Half-life (HL) = -0.2951 days (HL = 0.5069 days)
   Log BCF Arnot-Gobas method (upper trophic) = 2.315 (BCF = 206.4)
   Log BAF Arnot-Gobas method (upper trophic) = 2.316 (BAF = 206.9)
       log Kow used: 5.22 (estimated)
 
 Volatilization from Water:
    Henry LC:  5.2E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.114E+011  hours   (8.807E+009 days)
    Half-Life from Model Lake : 2.306E+012  hours   (9.607E+010 days)
 
 Removal In Wastewater Treatment:
    Total removal:              83.55  percent
    Total biodegradation:        0.72  percent
    Total sludge adsorption:    82.84  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       3.6e-005        0.835        1000       
   Water     7.13            1.44e+003    1000       
   Soil      81.3            2.88e+003    1000       
   Sediment  11.6            1.3e+004     0          
     Persistence Time: 3.23e+003 hr