CAS Number: 140-04-5
SMILES : O=C(OC(CCCCCC)CC=CCCCCCCCC(=O)OCCCC)C
CHEM   : 9-Octadecenoic acid, 12-(acetyloxy)-, butyl ester,  R-(Z) -
MOL FOR: C24 H44 O4 
MOL WT : 396.62
------------------------------ EPI SUMMARY (v4.00) --------------------------
 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 v1.67 estimate) =  8.96
 
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
    Boiling Pt (deg C):  412.99  (Adapted Stein & Brown method)
    Melting Pt (deg C):  39.30  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.98E-006  (Modified Grain method)
    VP (Pa, 25 deg C) :  0.000397  (Modified Grain method)
    Subcooled liquid VP: 4.01E-006 mm Hg (25 deg C, Mod-Grain method)
                       : 0.000535 Pa (25 deg C, Mod-Grain method)
 
 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  7.219e-005
       log Kow used: 8.96 (estimated)
       no-melting pt equation used
 
 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.00015319 mg/L
 
 ECOSAR Class Program (ECOSAR v1.00):
    Class(es) found:
       Esters
 
 Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
   Bond Method :   7.99E-005  atm-m3/mole  (8.10E+000 Pa-m3/mole)
   Group Method:   1.28E-005  atm-m3/mole  (1.30E+000 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:  2.154E-002 atm-m3/mole  (2.183E+003 Pa-m3/mole)
      VP:   2.98E-006 mm Hg (source: MPBPVP)
      WS:   7.22E-005 mg/L (source: WSKOWWIN)
 
 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  8.96  (KowWin est)
  Log Kaw used:  -2.486  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.446
      Log Koa (experimental database):  None
 
 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1239
   Biowin2 (Non-Linear Model)     :   0.9999
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.1998  (weeks       )
   Biowin4 (Primary Survey Model) :   4.2716  (hours-days  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.9733
   Biowin6 (MITI Non-Linear Model):   0.9456
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4086
 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):  0.000535 Pa (4.01E-006 mm Hg)
  Log Koa (Koawin est  ): 11.446
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00561 
       Octanol/air (Koa) model:  0.0685 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.169 
       Mackay model           :  0.31 
       Octanol/air (Koa) model:  0.846 
 
 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  82.3928 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant =  89.9928 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =    1.558 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =    1.426 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):
      0.239 (Junge-Pankow, Mackay avg)
      0.846 (Koa method)
    Note: the sorbed fraction may be resistant to atmospheric oxidation
 
 Soil Adsorption Coefficient (KOCWIN v2.00):
      Koc    :  1.24E+005  L/kg (MCI method)
      Log Koc:  5.093       (MCI method)
      Koc    :  5.623E+005  L/kg (Kow method)
      Log Koc:  5.750       (Kow method)
 
 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:
  Total Kb for pH > 8 at 25 deg C :  5.316E-002  L/mol-sec
  Kb Half-Life at pH 8:     150.908  days   
  Kb Half-Life at pH 7:       4.132  years  
    (Total Kb applies only to esters, carbmates, alkyl halides)
 
 Bioaccumulation Estimates (BCFBAF v3.00):
   Log BCF from regression-based method = 2.569 (BCF = 370.7 L/kg wet-wt)
   Log Biotransformation Half-life (HL) = -0.1256 days (HL = 0.7489 days)
   Log BCF Arnot-Gobas method (upper trophic) = 0.403 (BCF = 2.531)
   Log BAF Arnot-Gobas method (upper trophic) = 0.647 (BAF = 4.436)
       log Kow used: 8.96 (estimated)
 
 Volatilization from Water:
    Henry LC:  1.28E-005 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      93.13  hours   (3.88 days)
    Half-Life from Model Lake :       1183  hours   (49.29 days)
 
 Removal In Wastewater Treatment:
    Total removal:              94.03  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.25  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       0.125           1.26         1000       
   Water     24              360          1000       
   Soil      74              720          1000       
   Sediment  1.88            3.24e+003    0          
     Persistence Time: 472 hr