CAS Number: 23513-15-7
SMILES : CCCCCCCCCC(CC(=O)CCc1cc(c(cc1)O)OC)O
CHEM   : (5S)-5-hydroxy-1-(4-hydroxy-3-methoxyphenyl)tetradecan-3-one
MOL FOR: C21 H34 O4 
MOL WT : 350.50
------------------------------ 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) =  4.68
 
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
    Boiling Pt (deg C):  462.81  (Adapted Stein & Brown method)
    Melting Pt (deg C):  189.64  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.73E-011  (Modified Grain method)
    VP (Pa, 25 deg C) :  6.3E-009  (Modified Grain method)
    Subcooled liquid VP: 2.51E-009 mm Hg (25 deg C, Mod-Grain method)
                       : 3.34E-007 Pa (25 deg C, Mod-Grain method)
 
 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  2.001
       log Kow used: 4.68 (estimated)
       no-melting pt equation used
 
 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  9.6206 mg/L
 
 ECOSAR Class Program (ECOSAR v1.00):
    Class(es) found:
       Phenols
       a-,b-Ketone alcohol
 
 Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
   Bond Method :   2.03E-014  atm-m3/mole  (2.06E-009 Pa-m3/mole)
   Group Method:   7.05E-014  atm-m3/mole  (7.15E-009 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:  1.090E-011 atm-m3/mole  (1.105E-006 Pa-m3/mole)
      VP:   4.73E-011 mm Hg (source: MPBPVP)
      WS:   2 mg/L (source: WSKOWWIN)
 
 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.68  (KowWin est)
  Log Kaw used:  -12.081  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.761
      Log Koa (experimental database):  None
 
 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1571
   Biowin2 (Non-Linear Model)     :   0.9863
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7838  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7666  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6210
   Biowin6 (MITI Non-Linear Model):   0.6285
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0448
 Ready Biodegradability Prediction:   YES
 
Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!
 
 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  3.35E-007 Pa (2.51E-009 mm Hg)
  Log Koa (Koawin est  ): 16.761
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  8.96 
       Octanol/air (Koa) model:  1.42E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.997 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  1 
 
 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  87.0403 E-12 cm3/molecule-sec
      Half-Life =     0.123 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.475 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   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    :  4625  L/kg (MCI method)
      Log Koc:  3.665       (MCI method)
      Koc    :  3316  L/kg (Kow method)
      Log Koc:  3.521       (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 = 1.126 (BCF = 13.36 L/kg wet-wt)
   Log Biotransformation Half-life (HL) = -0.9929 days (HL = 0.1016 days)
   Log BCF Arnot-Gobas method (upper trophic) = 1.638 (BCF = 43.45)
   Log BAF Arnot-Gobas method (upper trophic) = 1.638 (BAF = 43.45)
       log Kow used: 4.68 (estimated)
 
 Volatilization from Water:
    Henry LC:  7.05E-014 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 1.555E+010  hours   (6.478E+008 days)
    Half-Life from Model Lake : 1.696E+011  hours   (7.067E+009 days)
 
 Removal In Wastewater Treatment:
    Total removal:              65.05  percent
    Total biodegradation:        0.59  percent
    Total sludge adsorption:    64.46  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       0.000539        2.95         1000       
   Water     15.6            360          1000       
   Soil      82.2            720          1000       
   Sediment  2.22            3.24e+003    0          
     Persistence Time: 798 hr