CAS Number: 8045-34-9
SMILES : CCCCCCCCCCCCCCCCCC(=O)OCC(CO)(CO)CO
CHEM   : Octadecanoic acid, ester with 2,2-bis(hydroxymethyl)-1,3-propanediol
MOL FOR: C23 H46 O5 
MOL WT : 402.62
------------------------------ 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) =  7.10
 
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
    Boiling Pt (deg C):  514.17  (Adapted Stein & Brown method)
    Melting Pt (deg C):  209.85  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.18E-014  (Modified Grain method)
    VP (Pa, 25 deg C) :  9.57E-012  (Modified Grain method)
    Subcooled liquid VP: 6.58E-012 mm Hg (25 deg C, Mod-Grain method)
                       : 8.78E-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):  0.002569
       log Kow used: 7.10 (estimated)
       no-melting pt equation used
 
 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.39317 mg/L
 
 ECOSAR Class Program (ECOSAR v1.11):
    Class(es) found:
       Esters
 
 Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
   Bond Method :   2.48E-009  atm-m3/mole  (2.51E-004 Pa-m3/mole)
   Group Method:   2.03E-016  atm-m3/mole  (2.06E-011 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:  1.481E-011 atm-m3/mole  (1.500E-006 Pa-m3/mole)
      VP:   7.18E-014 mm Hg (source: MPBPVP)
      WS:   0.00257 mg/L (source: WSKOWWIN)
 
 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  7.10  (KowWin est)
  Log Kaw used:  -6.994  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.094
      Log Koa (experimental database):  None
 
 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1307
   Biowin2 (Non-Linear Model)     :   0.9922
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.0158  (weeks       )
   Biowin4 (Primary Survey Model) :   3.9998  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   1.3978
   Biowin6 (MITI Non-Linear Model):   0.9954
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  1.1945
 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):  8.77E-010 Pa (6.58E-012 mm Hg)
  Log Koa (Koawin est  ): 14.094
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.42E+003 
       Octanol/air (Koa) model:  30.5 
   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 =  35.7756 E-12 cm3/molecule-sec
      Half-Life =     0.299 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.588 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   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    :  5966  L/kg (MCI method)
      Log Koc:  3.776       (MCI method)
      Koc    :  9201  L/kg (Kow method)
      Log Koc:  3.964       (Kow method)
 
 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:
  Total Kb for pH > 8 at 25 deg C :  9.421E-003  L/mol-sec
  Kb Half-Life at pH 8:       2.331  years  
  Kb Half-Life at pH 7:      23.313  years  
    (Total Kb applies only to esters, carbmates, alkyl halides)
 
 Bioaccumulation Estimates (BCFBAF v3.01):
   Log BCF from regression-based method = 3.480 (BCF = 3023 L/kg wet-wt)
   Log Biotransformation Half-life (HL) = -0.8693 days (HL = 0.1351 days)
   Log BCF Arnot-Gobas method (upper trophic) = 1.220 (BCF = 16.58)
   Log BAF Arnot-Gobas method (upper trophic) = 1.223 (BAF = 16.73)
       log Kow used: 7.10 (estimated)
 
 Volatilization from Water:
    Henry LC:  2.48E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.737E+005  hours   (1.974E+004 days)
    Half-Life from Model Lake : 5.168E+006  hours   (2.153E+005 days)
 
 Removal In Wastewater Treatment:
    Total removal:              93.88  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.11  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       0.448           7.18         1000       
   Water     21.2            360          1000       
   Soil      76              720          1000       
   Sediment  2.38            3.24e+003    0          
     Persistence Time: 545 hr