CAS Number: 6754-58-1
SMILES : CC(=CCc1c(cc(c(c1O)C(=O)C=Cc2ccc(cc2)O)OC)O)C
CHEM   : (E)-1-[2,4-dihydroxy-6-methoxy-3-(3-methylbut-2-enyl)phenyl]-3-(4-hyd
         roxyphenyl)prop-2-en-1-one
MOL FOR: C21 H22 O5 
MOL WT : 354.41
------------------------------ EPI SUMMARY (v4.00) --------------------------
    Henry LC (atm-m3/mole) :   ------
    Log Kow (octanol-water):   ------
    Boiling Point (deg C)  :   ------
    Water Solubility (mg/L):   ------
 Physical Property Inputs:
    Vapor Pressure (mm Hg) :   ------
    Melting Point (deg C)  :   ------
 
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  5.43
 
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
    Boiling Pt (deg C):  518.28  (Adapted Stein & Brown method)
    Melting Pt (deg C):  221.14  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.35E-012  (Modified Grain method)
    VP (Pa, 25 deg C) :  1.79E-010  (Modified Grain method)
    Subcooled liquid VP: 1.68E-010 mm Hg (25 deg C, Mod-Grain method)
                       : 2.24E-008 Pa (25 deg C, Mod-Grain method)
 
 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  0.5131
       log Kow used: 5.43 (estimated)
       no-melting pt equation used
 
 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  15.942 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 :   6.92E-017  atm-m3/mole  (7.01E-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:  1.227E-012 atm-m3/mole  (1.243E-007 Pa-m3/mole)
      VP:   1.35E-012 mm Hg (source: MPBPVP)
      WS:   0.513 mg/L (source: WSKOWWIN)
 
 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.43  (KowWin est)
  Log Kaw used:  -14.548  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.978
      Log Koa (experimental database):  None
 
 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1197
   Biowin2 (Non-Linear Model)     :   0.9558
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4297  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4419  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1686
   Biowin6 (MITI Non-Linear Model):   0.0303
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1938
 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):  2.24E-008 Pa (1.68E-010 mm Hg)
  Log Koa (Koawin est  ): 19.978
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  134 
       Octanol/air (Koa) model:  2.33E+007 
   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 = 309.0956 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant = 311.7556 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =   24.915 Min (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =   24.702 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):
      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    :  8.487E+004  L/kg (MCI method)
      Log Koc:  4.929       (MCI method)
      Koc    :  4.794E+004  L/kg (Kow method)
      Log Koc:  4.681       (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 v3.00):
   Log BCF from regression-based method = 2.663 (BCF = 460.4 L/kg wet-wt)
   Log Biotransformation Half-life (HL) = -1.0956 days (HL = 0.08025 days)
   Log BCF Arnot-Gobas method (upper trophic) = 1.522 (BCF = 33.29)
   Log BAF Arnot-Gobas method (upper trophic) = 1.522 (BAF = 33.29)
       log Kow used: 5.43 (estimated)
 
 Volatilization from Water:
    Henry LC:  6.92E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.593E+013  hours   (6.637E+011 days)
    Half-Life from Model Lake : 1.738E+014  hours   (7.24E+012 days)
 
 Removal In Wastewater Treatment:
    Total removal:              87.33  percent
    Total biodegradation:        0.74  percent
    Total sludge adsorption:    86.59  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       2.85e-006       0.356        1000       
   Water     6.47            900          1000       
   Soil      64.8            1.8e+003     1000       
   Sediment  28.7            8.1e+003     0          
     Persistence Time: 2.54e+003 hr