CAS Number: 555-66-8
SMILES : CCCCCC=CC(=O)CCc1cc(c(cc1)O)OC
CHEM   : (E)-1-(4-hydroxy-3-methoxyphenyl)dec-4-en-3-one
MOL FOR: C17 H24 O3 
MOL WT : 276.38
------------------------------ EPI SUMMARY (v4.00) --------------------------
 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 v1.67 estimate) =  4.33
 
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
    Boiling Pt (deg C):  387.26  (Adapted Stein & Brown method)
    Melting Pt (deg C):  140.83  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.56E-007  (Modified Grain method)
    VP (Pa, 25 deg C) :  3.42E-005  (Modified Grain method)
    Subcooled liquid VP: 3.79E-006 mm Hg (25 deg C, Mod-Grain method)
                       : 0.000505 Pa (25 deg C, Mod-Grain method)
 
 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  3.378
       log Kow used: 4.33 (estimated)
       no-melting pt equation used
 
 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.726 mg/L
 
 ECOSAR Class Program (ECOSAR v1.00):
    Class(es) found:
       Phenols
       Vinyl/Allyl Ketones
 
 Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
   Bond Method :   8.39E-011  atm-m3/mole  (8.50E-006 Pa-m3/mole)
   Group Method:   1.90E-010  atm-m3/mole  (1.92E-005 Pa-m3/mole)
 For Henry LC Comparison Purposes:
   User-Entered Henry LC:  not entered
   Henrys LC [via VP/WSol estimate using User-Entered or Estimated values]:
      HLC:  2.756E-008 atm-m3/mole  (2.792E-003 Pa-m3/mole)
      VP:   2.56E-007 mm Hg (source: MPBPVP)
      WS:   3.38 mg/L (source: WSKOWWIN)
 
 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.33  (KowWin est)
  Log Kaw used:  -8.465  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.795
      Log Koa (experimental database):  None
 
 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0336
   Biowin2 (Non-Linear Model)     :   0.9854
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7877  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7441  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4963
   Biowin6 (MITI Non-Linear Model):   0.4184
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1991
 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):  0.000505 Pa (3.79E-006 mm Hg)
  Log Koa (Koawin est  ): 12.795
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00594 
       Octanol/air (Koa) model:  1.53 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.177 
       Mackay model           :  0.322 
       Octanol/air (Koa) model:  0.992 
 
 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  98.3106 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant = 105.1506 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =    1.306 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =    1.221 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.568750 E-17 cm3/molecule-sec [Cis-]
      OVERALL Ozone Rate Constant =     1.137500 E-17 cm3/molecule-sec [Trans-]
      Half-Life =     2.015 Days (at 7E11 mol/cm3) [Cis-isomer]
      Half-Life =     1.007 Days (at 7E11 mol/cm3) [Trans-isomer]
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi):
      0.249 (Junge-Pankow, Mackay avg)
      0.992 (Koa method)
    Note: the sorbed fraction may be resistant to atmospheric oxidation
 
 Soil Adsorption Coefficient (KOCWIN v2.00):
      Koc    :  5434  L/kg (MCI method)
      Log Koc:  3.735       (MCI method)
      Koc    :  5477  L/kg (Kow method)
      Log Koc:  3.739       (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 = 2.523 (BCF = 333.5 L/kg wet-wt)
   Log Biotransformation Half-life (HL) = -0.5816 days (HL = 0.262 days)
   Log BCF Arnot-Gobas method (upper trophic) = 2.027 (BCF = 106.5)
   Log BAF Arnot-Gobas method (upper trophic) = 2.027 (BAF = 106.5)
       log Kow used: 4.33 (estimated)
 
 Volatilization from Water:
    Henry LC:  1.9E-010 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 5.123E+006  hours   (2.135E+005 days)
    Half-Life from Model Lake : 5.589E+007  hours   (2.329E+006 days)
 
 Removal In Wastewater Treatment:
    Total removal:              46.89  percent
    Total biodegradation:        0.45  percent
    Total sludge adsorption:    46.44  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       0.00398         2.48         1000       
   Water     15.6            360          1000       
   Soil      81.8            720          1000       
   Sediment  2.6             3.24e+003    0          
     Persistence Time: 793 hr