CAS Number: 55912-03-3
SMILES : CC(=CCc1c(ccc(c1O)C(=O)C=Cc2ccc(cc2)O)OC)C
CHEM   : 
MOL FOR: C21 H22 O4 
MOL WT : 338.41
------------------------------ 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) =  5.91
 
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
    Boiling Pt (deg C):  483.45  (Adapted Stein & Brown method)
    Melting Pt (deg C):  204.87  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.21E-011  (Modified Grain method)
    VP (Pa, 25 deg C) :  2.95E-009  (Modified Grain method)
    Subcooled liquid VP: 1.77E-009 mm Hg (25 deg C, Mod-Grain method)
                       : 2.36E-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):  0.2492
       log Kow used: 5.91 (estimated)
       no-melting pt equation used
 
 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  24.354 mg/L
 
 ECOSAR Class Program (ECOSAR v1.00):
    Class(es) found:
       Vinyl/Allyl Ketones
       Phenols, Poly 
 
 Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
   Bond Method :   6.65E-013  atm-m3/mole  (6.74E-008 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:  3.949E-011 atm-m3/mole  (4.001E-006 Pa-m3/mole)
      VP:   2.21E-011 mm Hg (source: MPBPVP)
      WS:   0.249 mg/L (source: WSKOWWIN)
 
 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.91  (KowWin est)
  Log Kaw used:  -10.566  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.476
      Log Koa (experimental database):  None
 
 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0115
   Biowin2 (Non-Linear Model)     :   0.9163
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4086  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4252  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1602
   Biowin6 (MITI Non-Linear Model):   0.0332
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3700
 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):  2.36E-007 Pa (1.77E-009 mm Hg)
  Log Koa (Koawin est  ): 16.476
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  12.7 
       Octanol/air (Koa) model:  7.35E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.998 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  1 
 
 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 308.9556 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant = 311.6156 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =   24.926 Min (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =   24.713 Min (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    44.049999 E-17 cm3/molecule-sec [Cis-]
      OVERALL Ozone Rate Constant =    45.099998 E-17 cm3/molecule-sec [Trans-]
      Half-Life =    37.463 Min (at 7E11 mol/cm3) [Cis-isomer]
      Half-Life =    36.591 Min (at 7E11 mol/cm3) [Trans-isomer]
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi):
      0.998 (Junge-Pankow, Mackay avg)
      1 (Koa method)
    Note: the sorbed fraction may be resistant to atmospheric oxidation
 
 Soil Adsorption Coefficient (KOCWIN v2.00):
      Koc    :  6.476E+004  L/kg (MCI method)
      Log Koc:  4.811       (MCI method)
      Koc    :  6.016E+004  L/kg (Kow method)
      Log Koc:  4.779       (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 = 2.980 (BCF = 954.8 L/kg wet-wt)
   Log Biotransformation Half-life (HL) = -0.1678 days (HL = 0.6795 days)
   Log BCF Arnot-Gobas method (upper trophic) = 2.390 (BCF = 245.6)
   Log BAF Arnot-Gobas method (upper trophic) = 2.399 (BAF = 250.5)
       log Kow used: 5.91 (estimated)
 
 Volatilization from Water:
    Henry LC:  6.65E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  1.62E+009  hours   (6.748E+007 days)
    Half-Life from Model Lake : 1.767E+010  hours   (7.362E+008 days)
 
 Removal In Wastewater Treatment:
    Total removal:              91.73  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    90.96  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       0.00207         0.357        1000       
   Water     7.73            900          1000       
   Soil      66              1.8e+003     1000       
   Sediment  26.2            8.1e+003     0          
     Persistence Time: 2.18e+003 hr