CAS Number: 101-34-8
SMILES : O=C(OC(CC=CCCCCCCCC(=O)OCC(OC(=O)CCCCCCCC=CCC(OC(=O)C)CCCCCC)COC(=O)C
         CCCCCCC=CCC(OC(=O)C)CCCCCC)CCCCCC)C
CHEM   : 9-OCTADECENOIC ACID, 12-(ACETYLOXY)-, 1,2,3-POR*
MOL FOR: C63 H110 O12 
MOL WT : 1059.57
------------------------------ EPI SUMMARY (v4.00) --------------------------
    Henry LC (atm-m3/mole) :   ------
    Log Kow (octanol-water):   ------
    Boiling Point (deg C)  :   ------
    Water Solubility (mg/L):   ------
 Physical Property Inputs:
    Vapor Pressure (mm Hg) :   ------
    Melting Point (deg C)  :   ------
 
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  21.69
 
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
    Boiling Pt (deg C):  956.39  (Adapted Stein & Brown method)
    Melting Pt (deg C):  349.84  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.89E-024  (Modified Grain method)
    VP (Pa, 25 deg C) :  3.86E-022  (Modified Grain method)
    Subcooled liquid VP: 1.48E-020 mm Hg (25 deg C, Mod-Grain method)
                       : 1.98E-018 Pa (25 deg C, Mod-Grain method)
 
 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  3.823e-020
       log Kow used: 21.69 (estimated)
       no-melting pt equation used
 
 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.0596e-006 mg/L
 
 ECOSAR Class Program (ECOSAR v1.00):
    Class(es) found:
       Esters
 
 Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
   Bond Method :   1.30E-011  atm-m3/mole  (1.31E-006 Pa-m3/mole)
   Group Method:   3.46E-015  atm-m3/mole  (3.50E-010 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:  3.647E+004 atm-m3/mole  (3.695E+009 Pa-m3/mole)
      VP:   1E-015 mm Hg (source: MPBPVP)
      WS:   3.82E-020 mg/L (source: WSKOWWIN)
 
 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  21.69  (KowWin est)
  Log Kaw used:  -9.275  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  30.965
      Log Koa (experimental database):  None
 
 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.6135
   Biowin2 (Non-Linear Model)     :   1.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5939  (weeks-months)
   Biowin4 (Primary Survey Model) :   4.5000  (hours-days  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   1.4853
   Biowin6 (MITI Non-Linear Model):   0.9839
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3976
 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):  1.97E-018 Pa (1.48E-020 mm Hg)
  Log Koa (Koawin est  ): 30.965
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.52E+012 
       Octanol/air (Koa) model:  2.26E+018 
   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 = 241.8488 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant = 264.6488 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =    0.531 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =   29.099 Min (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    39.000000 E-17 cm3/molecule-sec [Cis-]
      OVERALL Ozone Rate Constant =    60.000000 E-17 cm3/molecule-sec [Trans-]
      Half-Life =     0.705 Hrs (at 7E11 mol/cm3) [Cis-isomer]
      Half-Life =     0.458 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)
      1 (Koa method)
    Note: the sorbed fraction may be resistant to atmospheric oxidation
 
 Soil Adsorption Coefficient (KOCWIN v2.00):
      Koc    :  1E+010  L/kg (MCI method)
      Log Koc:  16.976      (MCI method)
      Koc    :  6.184E+012  L/kg (Kow method)
      Log Koc:  12.791      (Kow method)
 
 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:
  Total Kb for pH > 8 at 25 deg C :  2.325E-001  L/mol-sec
  Kb Half-Life at pH 8:      34.509  days   
  Kb Half-Life at pH 7:     345.095  days   
    (Total Kb applies only to esters, carbmates, alkyl halides)
 
 Bioaccumulation Estimates (BCFBAF v3.00):
   Log BCF from regression-based method = 0.500 (BCF = 3.162 L/kg wet-wt)
   Log Biotransformation Half-life (HL) = 0.2424 days (HL = 1.747 days)
   Log BCF Arnot-Gobas method (upper trophic) = -0.049 (BCF = 0.893)
   Log BAF Arnot-Gobas method (upper trophic) = -0.049 (BAF = 0.893)
       log Kow used: 21.69 (estimated)
 
 Volatilization from Water:
    Henry LC:  3.46E-015 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 5.508E+011  hours   (2.295E+010 days)
    Half-Life from Model Lake : 6.009E+012  hours   (2.504E+011 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       0.0186          0.424        1000       
   Water     17.7            900          1000       
   Soil      82.3            1.8e+003     1000       
   Sediment  4.31e-008       8.1e+003     0          
     Persistence Time: 1.07e+003 hr