CAS Number: 145403-31-2
SMILES : CCCCCCCCCCCCC=CCCC(C(CCC(C1CCC(O1)CCCCCC(CC2=CC(OC2(=O))C)O)O)O)O
CHEM   : 
MOL FOR: C37 H66 O7 
MOL WT : 622.93
------------------------------ 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) =  8.19
 
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
    Boiling Pt (deg C):  755.10  (Adapted Stein & Brown method)
    Melting Pt (deg C):  331.76  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.22E-023  (Modified Grain method)
    VP (Pa, 25 deg C) :  1.63E-021  (Modified Grain method)
    Subcooled liquid VP: 3.65E-020 mm Hg (25 deg C, Mod-Grain method)
                       : 4.86E-018 Pa (25 deg C, Mod-Grain method)
 
 Water Solubility Estimate from Log Kow (WSKOW v1.42):
    Water Solubility at 25 deg C (mg/L):  1.151e-005
       log Kow used: 8.19 (estimated)
       no-melting pt equation used
 
 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.00036249 mg/L
 
 ECOSAR Class Program (ECOSAR v1.11):
    Class(es) found:
       Esters
       Vinyl/Allyl Esters
 
 Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
   Bond Method :   5.03E-013  atm-m3/mole  (5.09E-008 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:  8.688E-019 atm-m3/mole  (8.803E-014 Pa-m3/mole)
      VP:   1.22E-023 mm Hg (source: MPBPVP)
      WS:   1.15E-005 mg/L (source: WSKOWWIN)
 
 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  8.19  (KowWin est)
  Log Kaw used:  -10.687  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.877
      Log Koa (experimental database):  None
 
 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0212
   Biowin2 (Non-Linear Model)     :   0.7555
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8923  (weeks       )
   Biowin4 (Primary Survey Model) :   3.9551  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7799
   Biowin6 (MITI Non-Linear Model):   0.4322
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3450
 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):  4.87E-018 Pa (3.65E-020 mm Hg)
  Log Koa (Koawin est  ): 18.877
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  6.16E+011 
       Octanol/air (Koa) model:  1.85E+006 
   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 = 184.1290 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant = 191.7290 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =    0.697 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =    0.669 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    20.393749 E-17 cm3/molecule-sec [Cis-]
      OVERALL Ozone Rate Constant =    27.393749 E-17 cm3/molecule-sec [Trans-]
      Half-Life =     1.349 Hrs (at 7E11 mol/cm3) [Cis-isomer]
      Half-Life =     1.004 Hrs (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    :  7.879E+006  L/kg (MCI method)
      Log Koc:  6.896       (MCI method)
      Koc    :  2.993E+004  L/kg (Kow method)
      Log Koc:  4.476       (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 = 2.944 (BCF = 879.5 L/kg wet-wt)
   Log Biotransformation Half-life (HL) = -0.8531 days (HL = 0.1403 days)
   Log BCF Arnot-Gobas method (upper trophic) = 0.422 (BCF = 2.641)
   Log BAF Arnot-Gobas method (upper trophic) = 0.432 (BAF = 2.702)
       log Kow used: 8.19 (estimated)
 
 Volatilization from Water:
    Henry LC:  5.03E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.905E+009  hours   (1.21E+008 days)
    Half-Life from Model Lake : 3.169E+010  hours   (1.321E+009 days)
 
 Removal In Wastewater Treatment:
    Total removal:              94.02  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.24  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       0.029           0.685        1000       
   Water     5.48            360          1000       
   Soil      32.4            720          1000       
   Sediment  62              3.24e+003    0          
     Persistence Time: 1.09e+003 hr