CAS Number: 28510-23-8
SMILES : O=C(OCC(C)(C)COC(=O)C(CCCC)CC)C(CCCC)CC
CHEM   : Hexanoic acid, 2-ethyl-, 2,2-dimethyl-1,3-propanediyl ester
MOL FOR: C21 H40 O4 
MOL WT : 356.55
------------------------------ EPI SUMMARY (v4.10) --------------------------
 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) =  7.51
 
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
    Boiling Pt (deg C):  356.02  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -0.67  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.5E-005  (Modified Grain method)
    VP (Pa, 25 deg C) :  0.0127  (Modified Grain method)
 
 Water Solubility Estimate from Log Kow (WSKOW v1.42):
    Water Solubility at 25 deg C (mg/L):  0.002169
       log Kow used: 7.51 (estimated)
       no-melting pt equation used
 
 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.010486 mg/L
 
 ECOSAR Class Program (ECOSAR v1.00):
    Class(es) found:
       Esters
 
 Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
   Bond Method :   3.89E-005  atm-m3/mole  (3.94E+000 Pa-m3/mole)
   Group Method:   3.01E-005  atm-m3/mole  (3.05E+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:  2.055E-002 atm-m3/mole  (2.082E+003 Pa-m3/mole)
      VP:   9.5E-005 mm Hg (source: MPBPVP)
      WS:   0.00217 mg/L (source: WSKOWWIN)
 
 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  7.51  (KowWin est)
  Log Kaw used:  -2.799  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.309
      Log Koa (experimental database):  None
 
 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9591
   Biowin2 (Non-Linear Model)     :   0.9997
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.0762  (weeks       )
   Biowin4 (Primary Survey Model) :   4.1759  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.8018
   Biowin6 (MITI Non-Linear Model):   0.8501
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3391
 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):  0.0127 Pa (9.5E-005 mm Hg)
  Log Koa (Koawin est  ): 10.309
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000237 
       Octanol/air (Koa) model:  0.005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00848 
       Mackay model           :  0.0186 
       Octanol/air (Koa) model:  0.286 
 
 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  16.7471 E-12 cm3/molecule-sec
      Half-Life =     0.639 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     7.664 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi):
      0.0135 (Junge-Pankow, Mackay avg)
      0.286 (Koa method)
    Note: the sorbed fraction may be resistant to atmospheric oxidation
 
 Soil Adsorption Coefficient (KOCWIN v2.00):
      Koc    :  1.447E+004  L/kg (MCI method)
      Log Koc:  4.161       (MCI method)
      Koc    :  8.87E+004  L/kg (Kow method)
      Log Koc:  4.948       (Kow method)
 
 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:
  Total Kb for pH > 8 at 25 deg C :  1.084E-003  L/mol-sec
  Kb Half-Life at pH 8:      20.256  years  
  Kb Half-Life at pH 7:     202.564  years  
    (Total Kb applies only to esters, carbmates, alkyl halides)
 
 Bioaccumulation Estimates (BCFBAF v3.01):
   Log BCF from regression-based method = 3.276 (BCF = 1888 L/kg wet-wt)
   Log Biotransformation Half-life (HL) = -0.5635 days (HL = 0.2732 days)
   Log BCF Arnot-Gobas method (upper trophic) = 1.189 (BCF = 15.46)
   Log BAF Arnot-Gobas method (upper trophic) = 1.219 (BAF = 16.54)
       log Kow used: 7.51 (estimated)
 
 Volatilization from Water:
    Henry LC:  3.01E-005 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      38.66  hours   (1.611 days)
    Half-Life from Model Lake :        580  hours   (24.17 days)
 
 Removal In Wastewater Treatment:
    Total removal:              93.98  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.20  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       1.28            15.3         1000       
   Water     22.8            360          1000       
   Soil      72.2            720          1000       
   Sediment  3.75            3.24e+003    0          
     Persistence Time: 482 hr