CAS Number: 141973-37-7
SMILES : CCC=CCC=CCC=CCCCCCCCC(=O)OCc1cc(c2CCC(Oc2c1C(=O))(C)CC(=O)C=C(C)C)OC
CHEM   : 
MOL FOR: C37 H52 O6 
MOL WT : 592.82
------------------------------ EPI SUMMARY (v4.11) --------------------------
 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) =  11.51
 
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
    Boiling Pt (deg C):  659.29  (Adapted Stein & Brown method)
    Melting Pt (deg C):  287.00  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.52E-015  (Modified Grain method)
    VP (Pa, 25 deg C) :  3.37E-013  (Modified Grain method)
    Subcooled liquid VP: 2.03E-012 mm Hg (25 deg C, Mod-Grain method)
                       : 2.71E-010 Pa (25 deg C, Mod-Grain method)
 
 Water Solubility Estimate from Log Kow (WSKOW v1.42):
    Water Solubility at 25 deg C (mg/L):  2.678e-008
       log Kow used: 11.51 (estimated)
       no-melting pt equation used
 
 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  5.9282e-007 mg/L
 
 ECOSAR Class Program (ECOSAR v1.11):
    Class(es) found:
       Aldehydes (Mono)
       Esters
       Vinyl/Allyl Ketones
 
 Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
   Bond Method :   7.76E-012  atm-m3/mole  (7.86E-007 Pa-m3/mole)
   Group Method:   6.14E-013  atm-m3/mole  (6.23E-008 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:  7.340E-008 atm-m3/mole  (7.437E-003 Pa-m3/mole)
      VP:   2.52E-015 mm Hg (source: MPBPVP)
      WS:   2.68E-008 mg/L (source: WSKOWWIN)
 
 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  11.51  (KowWin est)
  Log Kaw used:  -9.499  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  21.009
      Log Koa (experimental database):  None
 
 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1739
   Biowin2 (Non-Linear Model)     :   1.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9243  (months      )
   Biowin4 (Primary Survey Model) :   3.5972  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7849
   Biowin6 (MITI Non-Linear Model):   0.4032
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5285
 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):  2.71E-010 Pa (2.03E-012 mm Hg)
  Log Koa (Koawin est  ): 21.009
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.11E+004 
       Octanol/air (Koa) model:  2.51E+008 
   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 = 486.5209 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant = 509.3209 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =   15.829 Min (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =   15.120 Min (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    46.393749 E-17 cm3/molecule-sec [Cis-]
      OVERALL Ozone Rate Constant =    67.393753 E-17 cm3/molecule-sec [Trans-]
      Half-Life =    35.570 Min (at 7E11 mol/cm3) [Cis-isomer]
      Half-Life =    24.487 Min (at 7E11 mol/cm3) [Trans-isomer]
   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    :  1.033E+006  L/kg (MCI method)
      Log Koc:  6.014       (MCI method)
      Koc    :  2.015E+007  L/kg (Kow method)
      Log Koc:  7.304       (Kow method)
 
 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:
  Total Kb for pH > 8 at 25 deg C :  9.539E-002  L/mol-sec
  Kb Half-Life at pH 8:      84.097  days   
  Kb Half-Life at pH 7:       2.302  years  
    (Total Kb applies only to esters, carbmates, alkyl halides)
 
 Bioaccumulation Estimates (BCFBAF v3.01):
   Log BCF from regression-based method = 1.320 (BCF = 20.89 L/kg wet-wt)
   Log Biotransformation Half-life (HL) = 1.5026 days (HL = 31.81 days)
   Log BCF Arnot-Gobas method (upper trophic) = 0.032 (BCF = 1.077)
   Log BAF Arnot-Gobas method (upper trophic) = 2.179 (BAF = 150.9)
       log Kow used: 11.51 (estimated)
 
 Volatilization from Water:
    Henry LC:  6.14E-013 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 2.322E+009  hours   (9.674E+007 days)
    Half-Life from Model Lake : 2.533E+010  hours   (1.055E+009 days)
 
 Removal In Wastewater Treatment:
    Total removal:              94.04  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.26  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       0.0081          0.279        1000       
   Water     13.8            1.44e+003    1000       
   Soil      86.1            2.88e+003    1000       
   Sediment  0.0709          1.3e+004     0          
     Persistence Time: 1.63e+003 hr