CAS Number: 26718-90-1
SMILES : CCCCCCCCCCCCCCCCCCCC(=O)OC(C)C
CHEM   : propan-2-yl icosanoate
MOL FOR: C23 H46 O2 
MOL WT : 354.62
------------------------------ 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) =  10.12
 
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
    Boiling Pt (deg C):  388.41  (Adapted Stein & Brown method)
    Melting Pt (deg C):  108.13  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.43E-006  (Modified Grain method)
    VP (Pa, 25 deg C) :  0.000324  (Modified Grain method)
    Subcooled liquid VP: 1.59E-005 mm Hg (25 deg C, Mod-Grain method)
                       : 0.00212 Pa (25 deg C, Mod-Grain method)
 
 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  1.319e-005
       log Kow used: 10.12 (estimated)
       no-melting pt equation used
 
 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.6446e-005 mg/L
 
 ECOSAR Class Program (ECOSAR v1.00):
    Class(es) found:
       Esters
 
 Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
   Bond Method :   5.07E-002  atm-m3/mole  (5.14E+003 Pa-m3/mole)
   Group Method:   1.86E-001  atm-m3/mole  (1.88E+004 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:  8.596E-002 atm-m3/mole  (8.710E+003 Pa-m3/mole)
      VP:   2.43E-006 mm Hg (source: MPBPVP)
      WS:   1.32E-005 mg/L (source: WSKOWWIN)
 
 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  10.12  (KowWin est)
  Log Kaw used:  0.317  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.803
      Log Koa (experimental database):  None
 
 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8613
   Biowin2 (Non-Linear Model)     :   0.9801
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8541  (weeks       )
   Biowin4 (Primary Survey Model) :   3.8341  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.8409
   Biowin6 (MITI Non-Linear Model):   0.9186
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.7535
 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):  0.00212 Pa (1.59E-005 mm Hg)
  Log Koa (Koawin est  ): 9.803
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00142 
       Octanol/air (Koa) model:  0.00156 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0486 
       Mackay model           :  0.102 
       Octanol/air (Koa) model:  0.111 
 
 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  27.7196 E-12 cm3/molecule-sec
      Half-Life =     0.386 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.630 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi):
      0.0752 (Junge-Pankow, Mackay avg)
      0.111 (Koa method)
    Note: the sorbed fraction may be resistant to atmospheric oxidation
 
 Soil Adsorption Coefficient (KOCWIN v2.00):
      Koc    :  4.404E+005  L/kg (MCI method)
      Log Koc:  5.644       (MCI method)
      Koc    :  2.865E+006  L/kg (Kow method)
      Log Koc:  6.457       (Kow method)
 
 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:
  Total Kb for pH > 8 at 25 deg C :  2.141E-002  L/mol-sec
  Kb Half-Life at pH 8:       1.026  years  
  Kb Half-Life at pH 7:      10.259  years  
    (Total Kb applies only to esters, carbmates, alkyl halides)
 
 Bioaccumulation Estimates (BCFBAF v3.00):
   Log BCF from regression-based method = 1.998 (BCF = 99.52 L/kg wet-wt)
   Log Biotransformation Half-life (HL) = 0.9174 days (HL = 8.268 days)
   Log BCF Arnot-Gobas method (upper trophic) = 0.325 (BCF = 2.113)
   Log BAF Arnot-Gobas method (upper trophic) = 2.137 (BAF = 137)
       log Kow used: 10.12 (estimated)
 
 Volatilization from Water:
    Henry LC:  0.186 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      1.928  hours
    Half-Life from Model Lake :      178.9  hours   (7.455 days)
 
 Removal In Wastewater Treatment:
    Total removal:              94.04  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.25  percent
    Total to Air:                0.01  percent
      (using 10000 hr Bio P,A,S)
 
 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.922           9.26         1000       
   Water     25.4            360          1000       
   Soil      73.2            720          1000       
   Sediment  0.5             3.24e+003    0          
     Persistence Time: 448 hr