CAS Number: 500-64-1
SMILES : c(ccc1C=CC(OC(=O)C=2)CC2OC)cc1
CHEM   : 2H-PYRAN-2-ONE, 5,6-DIHYDRO-4-METHOXY-6-(2-PHENYLETHENYL)-, [R-(E)]-
MOL FOR: C14 H14 O3 
MOL WT : 230.27
------------------------------ 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) =  1.66
 
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
    Boiling Pt (deg C):  369.55  (Adapted Stein & Brown method)
    Melting Pt (deg C):  95.05  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.36E-006  (Modified Grain method)
    VP (Pa, 25 deg C) :  0.000981  (Modified Grain method)
    MP  (exp database):  105.5 deg C
    BP  (exp database):  196 @ 0.1 mm Hg deg C
    Subcooled liquid VP: 4.51E-005 mm Hg (25 deg C, Mod-Grain method)
                       : 0.00602 Pa (25 deg C, Mod-Grain method)
 
 Water Solubility Estimate from Log Kow (WSKOW v1.42):
    Water Solubility at 25 deg C (mg/L):  1154
       log Kow used: 1.66 (estimated)
       no-melting pt equation used
 
 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  401.31 mg/L
 
 ECOSAR Class Program (ECOSAR v1.00):
    Class(es) found:
       Acrylates
       Vinyl/Allyl Ethers
       Vinyl/Allyl Esters
 
 Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
   Bond Method :   3.49E-007  atm-m3/mole  (3.54E-002 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:  1.932E-009 atm-m3/mole  (1.958E-004 Pa-m3/mole)
      VP:   7.36E-006 mm Hg (source: MPBPVP)
      WS:   1.15E+003 mg/L (source: WSKOWWIN)
 
 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.66  (KowWin est)
  Log Kaw used:  -4.846  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.506
      Log Koa (experimental database):  None
 
 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5928
   Biowin2 (Non-Linear Model)     :   0.8992
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8439  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7396  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4645
   Biowin6 (MITI Non-Linear Model):   0.2749
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1110
 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):  0.00601 Pa (4.51E-005 mm Hg)
  Log Koa (Koawin est  ): 6.506
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000499 
       Octanol/air (Koa) model:  7.87E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0177 
       Mackay model           :  0.0384 
       Octanol/air (Koa) model:  6.3E-005 
 
 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 103.5690 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant = 111.1690 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =    1.239 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =    1.155 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    12.512500 E-17 cm3/molecule-sec [Cis-]
      OVERALL Ozone Rate Constant =    19.337500 E-17 cm3/molecule-sec [Trans-]
      Half-Life =     2.198 Hrs (at 7E11 mol/cm3) [Cis-isomer]
      Half-Life =     1.422 Hrs (at 7E11 mol/cm3) [Trans-isomer]
   Fraction sorbed to airborne particulates (phi):
      0.028 (Junge-Pankow, Mackay avg)
      6.3E-005 (Koa method)
    Note: the sorbed fraction may be resistant to atmospheric oxidation
 
 Soil Adsorption Coefficient (KOCWIN v2.00):
      Koc    :  556  L/kg (MCI method)
      Log Koc:  2.745       (MCI method)
      Koc    :  48.65  L/kg (Kow method)
      Log Koc:  1.687       (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 = 0.764 (BCF = 5.806 L/kg wet-wt)
   Log Biotransformation Half-life (HL) = -1.4489 days (HL = 0.03557 days)
   Log BCF Arnot-Gobas method (upper trophic) = 0.521 (BCF = 3.32)
   Log BAF Arnot-Gobas method (upper trophic) = 0.521 (BAF = 3.32)
       log Kow used: 1.66 (estimated)
 
 Volatilization from Water:
    Henry LC:  3.49E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       2547  hours   (106.1 days)
    Half-Life from Model Lake : 2.792E+004  hours   (1163 days)
 
 Removal In Wastewater Treatment:
    Total removal:               2.05  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.94  percent
    Total to Air:                0.02  percent
      (using 10000 hr Bio P,A,S)
 
 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.118           1.17         1000       
   Water     25.1            360          1000       
   Soil      74.2            720          1000       
   Sediment  0.539           3.24e+003    0          
     Persistence Time: 462 hr