CAS Number: 42415-80-5
SMILES : O=C(OC(C(=O)OC(C(=O)(O([Na])))C)C)CCCCCCCC=CCCCCCCCC
CHEM   : 
MOL FOR: C24 H41 O6 Na1 
MOL WT : 448.58
------------------------------ 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) =  3.83
 
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
    Boiling Pt (deg C):  672.79  (Adapted Stein & Brown method)
    Melting Pt (deg C):  293.31  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.21E-016  (Modified Grain method)
    VP (Pa, 25 deg C) :  1.23E-013  (Modified Grain method)
    Subcooled liquid VP: 8.89E-013 mm Hg (25 deg C, Mod-Grain method)
                       : 1.19E-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):  0.8077
       log Kow used: 3.83 (estimated)
       no-melting pt equation used
 
 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0022907 mg/L
 
 ECOSAR Class Program (ECOSAR v1.11):
    Class(es) found:
       Esters-acid
 
 Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
   Bond Method :   2.25E-008  atm-m3/mole  (2.28E-003 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:  6.730E-016 atm-m3/mole  (6.819E-011 Pa-m3/mole)
      VP:   9.21E-016 mm Hg (source: MPBPVP)
      WS:   0.808 mg/L (source: WSKOWWIN)
 
 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.83  (KowWin est)
  Log Kaw used:  -6.036  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.866
      Log Koa (experimental database):  None
 
 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0739
   Biowin2 (Non-Linear Model)     :   0.9995
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.1998  (weeks       )
   Biowin4 (Primary Survey Model) :   4.3448  (hours-days  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.9157
   Biowin6 (MITI Non-Linear Model):   0.8971
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.6952
 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):  1.19E-010 Pa (8.89E-013 mm Hg)
  Log Koa (Koawin est  ): 9.866
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.53E+004 
       Octanol/air (Koa) model:  0.0018 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  0.126 
 
 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  76.7594 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant =  84.3594 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =    1.672 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =    1.521 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    13.000000 E-17 cm3/molecule-sec [Cis-]
      OVERALL Ozone Rate Constant =    20.000000 E-17 cm3/molecule-sec [Trans-]
      Half-Life =     2.116 Hrs (at 7E11 mol/cm3) [Cis-isomer]
      Half-Life =     1.375 Hrs (at 7E11 mol/cm3) [Trans-isomer]
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi):
      1 (Junge-Pankow, Mackay avg)
      0.126 (Koa method)
    Note: the sorbed fraction may be resistant to atmospheric oxidation
 
 Soil Adsorption Coefficient (KOCWIN v2.00):
      Koc    :  7531  L/kg (MCI method)
      Log Koc:  3.877       (MCI method)
      Koc    :  139  L/kg (Kow method)
      Log Koc:  2.143       (Kow method)
 
 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:
  Total Kb for pH > 8 at 25 deg C :  1.113E-001  L/mol-sec
  Kb Half-Life at pH 8:      72.064  days   
  Kb Half-Life at pH 7:       1.973  years  
    (Total Kb applies only to esters, carbmates, alkyl halides)
 
 Bioaccumulation Estimates (BCFBAF v3.01):
   Log BCF from regression-based method = 1.750 (BCF = 56.23 L/kg wet-wt)
   Log Biotransformation Half-life (HL) = -0.9353 days (HL = 0.1161 days)
   Log BCF Arnot-Gobas method (upper trophic) = 0.749 (BCF = 5.615)
   Log BAF Arnot-Gobas method (upper trophic) = 0.755 (BAF = 5.69)
       log Kow used: 7.65 (estimated)
 
 Volatilization from Water:
    Henry LC:  2.25E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.511E+004  hours   (2296 days)
    Half-Life from Model Lake : 6.014E+005  hours   (2.506E+004 days)
 
 Removal In Wastewater Treatment:
    Total removal:              22.95  percent
    Total biodegradation:        0.26  percent
    Total sludge adsorption:    22.69  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       0.116           1.3          1000       
   Water     22.5            360          1000       
   Soil      72.3            720          1000       
   Sediment  5.11            3.24e+003    0          
     Persistence Time: 501 hr