CAS Number: 172430-57-8
SMILES : CCCCCCCCCCCCC(C1CCC(O1)C(CCC(CCCCCCCC(CC2=CC(OC2(=O))C)O)O)O)O
CHEM   : 
MOL FOR: C35 H64 O7 
MOL WT : 596.90
------------------------------ 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) =  7.42
 
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
    Boiling Pt (deg C):  728.32  (Adapted Stein & Brown method)
    Melting Pt (deg C):  319.25  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.55E-022  (Modified Grain method)
    VP (Pa, 25 deg C) :  2.07E-020  (Modified Grain method)
    Subcooled liquid VP: 3.2E-019 mm Hg (25 deg C, Mod-Grain method)
                       : 4.26E-017 Pa (25 deg C, Mod-Grain method)
 
 Water Solubility Estimate from Log Kow (WSKOW v1.42):
    Water Solubility at 25 deg C (mg/L):  7.712e-005
       log Kow used: 7.42 (estimated)
       no-melting pt equation used
 
 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0018619 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 :   3.24E-013  atm-m3/mole  (3.29E-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:  1.579E-018 atm-m3/mole  (1.599E-013 Pa-m3/mole)
      VP:   1.55E-022 mm Hg (source: MPBPVP)
      WS:   7.71E-005 mg/L (source: WSKOWWIN)
 
 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  7.42  (KowWin est)
  Log Kaw used:  -10.878  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.298
      Log Koa (experimental database):  None
 
 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0335
   Biowin2 (Non-Linear Model)     :   0.8172
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9499  (weeks       )
   Biowin4 (Primary Survey Model) :   3.9927  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.8450
   Biowin6 (MITI Non-Linear Model):   0.6040
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4921
 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):  4.27E-017 Pa (3.2E-019 mm Hg)
  Log Koa (Koawin est  ): 18.298
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  7.03E+010 
       Octanol/air (Koa) model:  4.88E+005 
   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 = 128.2574 E-12 cm3/molecule-sec
      Half-Life =     0.083 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.001 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     7.393750 E-17 cm3/molecule-sec
      Half-Life =     0.155 Days (at 7E11 mol/cm3)
      Half-Life =      3.720 Hrs
   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    :  2.372E+006  L/kg (MCI method)
      Log Koc:  6.375       (MCI method)
      Koc    :  1.123E+004  L/kg (Kow method)
      Log Koc:  4.050       (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 = 3.320 (BCF = 2090 L/kg wet-wt)
   Log Biotransformation Half-life (HL) = -1.2198 days (HL = 0.06029 days)
   Log BCF Arnot-Gobas method (upper trophic) = 0.676 (BCF = 4.745)
   Log BAF Arnot-Gobas method (upper trophic) = 0.677 (BAF = 4.757)
       log Kow used: 7.42 (estimated)
 
 Volatilization from Water:
    Henry LC:  3.24E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.415E+009  hours   (1.84E+008 days)
    Half-Life from Model Lake : 4.816E+010  hours   (2.007E+009 days)
 
 Removal In Wastewater Treatment:
    Total removal:              93.96  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.18  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       0.0519          1.3          1000       
   Water     5.23            360          1000       
   Soil      32.3            720          1000       
   Sediment  62.4            3.24e+003    0          
     Persistence Time: 1.12e+003 hr