CAS Number: 820-00-8
SMILES : CCC(C)OC(=O)CCCCC
CHEM   : (2S)-butan-2-yl hexanoate
MOL FOR: C10 H20 O2 
MOL WT : 172.27
------------------------------ 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) =  3.74
 
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
    Boiling Pt (deg C):  198.83  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -20.47  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.382  (Mean VP of Antoine & Grain methods)
    VP (Pa, 25 deg C) :  51  (Mean VP of Antoine & Grain methods)
 
 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  38.59
       log Kow used: 3.74 (estimated)
       no-melting pt equation used
 
 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  76.515 mg/L
 
 ECOSAR Class Program (ECOSAR v1.00):
    Class(es) found:
       Esters
 
 Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
   Bond Method :   1.27E-003  atm-m3/mole  (1.29E+002 Pa-m3/mole)
   Group Method:   2.08E-003  atm-m3/mole  (2.11E+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:  2.244E-003 atm-m3/mole  (2.274E+002 Pa-m3/mole)
      VP:   0.382 mm Hg (source: MPBPVP)
      WS:   38.6 mg/L (source: WSKOWWIN)
 
 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.74  (KowWin est)
  Log Kaw used:  -1.285  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.025
      Log Koa (experimental database):  None
 
 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9481
   Biowin2 (Non-Linear Model)     :   0.9985
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.2570  (days-weeks  )
   Biowin4 (Primary Survey Model) :   4.0972  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7410
   Biowin6 (MITI Non-Linear Model):   0.8913
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4156
 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):  46.7 Pa (0.35 mm Hg)
  Log Koa (Koawin est  ): 5.025
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  6.43E-008 
       Octanol/air (Koa) model:  2.6E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  2.32E-006 
       Mackay model           :  5.14E-006 
       Octanol/air (Koa) model:  2.08E-006 
 
 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   9.7996 E-12 cm3/molecule-sec
      Half-Life =     1.091 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    13.098 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi):
      3.73E-006 (Junge-Pankow, Mackay avg)
      2.08E-006 (Koa method)
    Note: the sorbed fraction may be resistant to atmospheric oxidation
 
 Soil Adsorption Coefficient (KOCWIN v2.00):
      Koc    :  188.5  L/kg (MCI method)
      Log Koc:  2.275       (MCI method)
      Koc    :  847.6  L/kg (Kow method)
      Log Koc:  2.928       (Kow method)
 
 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:
  Total Kb for pH > 8 at 25 deg C :  3.249E-002  L/mol-sec
  Kb Half-Life at pH 8:     246.878  days   
  Kb Half-Life at pH 7:       6.759  years  
    (Total Kb applies only to esters, carbmates, alkyl halides)
 
 Bioaccumulation Estimates (BCFBAF v3.00):
   Log BCF from regression-based method = 2.133 (BCF = 135.8 L/kg wet-wt)
   Log Biotransformation Half-life (HL) = -0.8916 days (HL = 0.1284 days)
   Log BCF Arnot-Gobas method (upper trophic) = 1.700 (BCF = 50.15)
   Log BAF Arnot-Gobas method (upper trophic) = 1.700 (BAF = 50.15)
       log Kow used: 3.74 (estimated)
 
 Volatilization from Water:
    Henry LC:  0.00208 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      1.709  hours
    Half-Life from Model Lake :      128.7  hours   (5.362 days)
 
 Removal In Wastewater Treatment:
    Total removal:              53.82  percent
    Total biodegradation:        0.16  percent
    Total sludge adsorption:    15.79  percent
    Total to Air:               37.88  percent
      (using 10000 hr Bio P,A,S)
 
 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       10.3            26.2         1000       
   Water     31.3            208          1000       
   Soil      58.2            416          1000       
   Sediment  0.234           1.87e+003    0          
     Persistence Time: 165 hr