CAS Number: 106887-88-1
SMILES : O=C(OCC(CC)C)C(CCCC)CC
CHEM   : 2-methylbutyl 2-ethylhexanoate
MOL FOR: C13 H26 O2 
MOL WT : 214.35
------------------------------ 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) =  5.14
 
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
    Boiling Pt (deg C):  244.09  (Adapted Stein & Brown method)
    Melting Pt (deg C):  2.15  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0373  (Mean VP of Antoine & Grain methods)
    VP (Pa, 25 deg C) :  4.97  (Mean VP of Antoine & Grain methods)
 
 Water Solubility Estimate from Log Kow (WSKOW v1.42):
    Water Solubility at 25 deg C (mg/L):  1.512
       log Kow used: 5.14 (estimated)
       no-melting pt equation used
 
 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3.9071 mg/L
 
 ECOSAR Class Program (ECOSAR v1.00):
    Class(es) found:
       Esters
 
 Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
   Bond Method :   2.98E-003  atm-m3/mole  (3.02E+002 Pa-m3/mole)
   Group Method:   6.58E-003  atm-m3/mole  (6.67E+002 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:  6.958E-003 atm-m3/mole  (7.050E+002 Pa-m3/mole)
      VP:   0.0373 mm Hg (source: MPBPVP)
      WS:   1.51 mg/L (source: WSKOWWIN)
 
 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.14  (KowWin est)
  Log Kaw used:  -0.914  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.054
      Log Koa (experimental database):  None
 
 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9281
   Biowin2 (Non-Linear Model)     :   0.9972
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.1640  (weeks       )
   Biowin4 (Primary Survey Model) :   4.0365  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6150
   Biowin6 (MITI Non-Linear Model):   0.7754
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1962
 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):  4.8 Pa (0.036 mm Hg)
  Log Koa (Koawin est  ): 6.054
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  6.25E-007 
       Octanol/air (Koa) model:  2.78E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  2.26E-005 
       Mackay model           :  5E-005 
       Octanol/air (Koa) model:  2.22E-005 
 
 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  12.6247 E-12 cm3/molecule-sec
      Half-Life =     0.847 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    10.167 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi):
      3.63E-005 (Junge-Pankow, Mackay avg)
      2.22E-005 (Koa method)
    Note: the sorbed fraction may be resistant to atmospheric oxidation
 
 Soil Adsorption Coefficient (KOCWIN v2.00):
      Koc    :  1073  L/kg (MCI method)
      Log Koc:  3.030       (MCI method)
      Koc    :  5042  L/kg (Kow method)
      Log Koc:  3.703       (Kow method)
 
 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:
  Total Kb for pH > 8 at 25 deg C :  8.935E-004  L/mol-sec
  Kb Half-Life at pH 8:      24.581  years  
  Kb Half-Life at pH 7:     245.806  years  
    (Total Kb applies only to esters, carbmates, alkyl halides)
 
 Bioaccumulation Estimates (BCFBAF v3.01):
   Log BCF from regression-based method = 3.056 (BCF = 1139 L/kg wet-wt)
   Log Biotransformation Half-life (HL) = -0.4912 days (HL = 0.3227 days)
   Log BCF Arnot-Gobas method (upper trophic) = 2.124 (BCF = 133.2)
   Log BAF Arnot-Gobas method (upper trophic) = 2.125 (BAF = 133.3)
       log Kow used: 5.14 (estimated)
 
 Volatilization from Water:
    Henry LC:  0.00658 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      1.624  hours
    Half-Life from Model Lake :      140.5  hours   (5.853 days)
 
 Removal In Wastewater Treatment:
    Total removal:              88.97  percent
    Total biodegradation:        0.48  percent
    Total sludge adsorption:    68.85  percent
    Total to Air:               19.63  percent
      (using 10000 hr Bio P,A,S)
 
 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       6.02            20.3         1000       
   Water     25.5            360          1000       
   Soil      67.5            720          1000       
   Sediment  0.952           3.24e+003    0          
     Persistence Time: 247 hr