CAS Number: 81974-61-0
SMILES : CCCCCCCCCCCCCCCC(=O)OCCC(C)C
CHEM   : 3-methylbutyl hexadecanoate
MOL FOR: C21 H42 O2 
MOL WT : 326.57
------------------------------ 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) =  9.14
 
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
    Boiling Pt (deg C):  365.20  (Adapted Stein & Brown method)
    Melting Pt (deg C):  90.09  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.35E-005  (Modified Grain method)
    VP (Pa, 25 deg C) :  0.00181  (Modified Grain method)
    Subcooled liquid VP: 5.74E-005 mm Hg (25 deg C, Mod-Grain method)
                       : 0.00765 Pa (25 deg C, Mod-Grain method)
 
 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  0.0001341
       log Kow used: 9.14 (estimated)
       no-melting pt equation used
 
 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0001796 mg/L
 
 ECOSAR Class Program (ECOSAR v1.00):
    Class(es) found:
       Esters
 
 Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
   Bond Method :   2.88E-002  atm-m3/mole  (2.91E+003 Pa-m3/mole)
   Group Method:   6.74E-002  atm-m3/mole  (6.83E+003 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:  4.326E-002 atm-m3/mole  (4.383E+003 Pa-m3/mole)
      VP:   1.35E-005 mm Hg (source: MPBPVP)
      WS:   0.000134 mg/L (source: WSKOWWIN)
 
 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  9.14  (KowWin est)
  Log Kaw used:  0.071  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.069
      Log Koa (experimental database):  None
 
 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8747
   Biowin2 (Non-Linear Model)     :   0.9865
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9160  (weeks       )
   Biowin4 (Primary Survey Model) :   3.8746  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.8256
   Biowin6 (MITI Non-Linear Model):   0.9149
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.7015
 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):  0.00765 Pa (5.74E-005 mm Hg)
  Log Koa (Koawin est  ): 9.069
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000392 
       Octanol/air (Koa) model:  0.000288 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.014 
       Mackay model           :  0.0304 
       Octanol/air (Koa) model:  0.0225 
 
 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  24.6007 E-12 cm3/molecule-sec
      Half-Life =     0.435 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     5.217 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi):
      0.0222 (Junge-Pankow, Mackay avg)
      0.0225 (Koa method)
    Note: the sorbed fraction may be resistant to atmospheric oxidation
 
 Soil Adsorption Coefficient (KOCWIN v2.00):
      Koc    :  1.326E+005  L/kg (MCI method)
      Log Koc:  5.123       (MCI method)
      Koc    :  8.225E+005  L/kg (Kow method)
      Log Koc:  5.915       (Kow method)
 
 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:
  Total Kb for pH > 8 at 25 deg C :  2.417E-002  L/mol-sec
  Kb Half-Life at pH 8:     331.881  days   
  Kb Half-Life at pH 7:       9.086  years  
    (Total Kb applies only to esters, carbmates, alkyl halides)
 
 Bioaccumulation Estimates (BCFBAF v3.00):
   Log BCF from regression-based method = 2.479 (BCF = 301.4 L/kg wet-wt)
   Log Biotransformation Half-life (HL) = 0.6391 days (HL = 4.356 days)
   Log BCF Arnot-Gobas method (upper trophic) = 0.851 (BCF = 7.091)
   Log BAF Arnot-Gobas method (upper trophic) = 2.345 (BAF = 221.6)
       log Kow used: 9.14 (estimated)
 
 Volatilization from Water:
    Henry LC:  0.0674 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:       1.86  hours
    Half-Life from Model Lake :      171.8  hours   (7.159 days)
 
 Removal In Wastewater Treatment:
    Total removal:              94.04  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.23  percent
    Total to Air:                0.04  percent
      (using 10000 hr Bio P,A,S)
 
 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       1.07            10.4         1000       
   Water     25.3            360          1000       
   Soil      72.2            720          1000       
   Sediment  1.42            3.24e+003    0          
     Persistence Time: 443 hr