CAS Number: 71172-75-3
SMILES : CC(C)CCOC(=O)CCC(=O)C
CHEM   : 3-methylbutyl 4-oxopentanoate
MOL FOR: C10 H18 O3 
MOL WT : 186.25
------------------------------ 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) =  1.69
 
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
    Boiling Pt (deg C):  236.10  (Adapted Stein & Brown method)
    Melting Pt (deg C):  15.38  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0568  (Mean VP of Antoine & Grain methods)
    VP (Pa, 25 deg C) :  7.58  (Mean VP of Antoine & Grain methods)
 
 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  1858
       log Kow used: 1.69 (estimated)
       no-melting pt equation used
 
 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3245.8 mg/L
 
 ECOSAR Class Program (ECOSAR v1.00):
    Class(es) found:
       Esters
 
 Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
   Bond Method :   4.86E-007  atm-m3/mole  (4.93E-002 Pa-m3/mole)
   Group Method:   9.96E-008  atm-m3/mole  (1.01E-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:  7.492E-006 atm-m3/mole  (7.591E-001 Pa-m3/mole)
      VP:   0.0568 mm Hg (source: MPBPVP)
      WS:   1.86E+003 mg/L (source: WSKOWWIN)
 
 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.69  (KowWin est)
  Log Kaw used:  -4.702  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.392
      Log Koa (experimental database):  None
 
 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8399
   Biowin2 (Non-Linear Model)     :   0.9818
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9053  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7858  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7677
   Biowin6 (MITI Non-Linear Model):   0.8914
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3154
 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):  7.21 Pa (0.0541 mm Hg)
  Log Koa (Koawin est  ): 6.392
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.16E-007 
       Octanol/air (Koa) model:  6.05E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.5E-005 
       Mackay model           :  3.33E-005 
       Octanol/air (Koa) model:  4.84E-005 
 
 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   8.0647 E-12 cm3/molecule-sec
      Half-Life =     1.326 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    15.915 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi):
      2.41E-005 (Junge-Pankow, Mackay avg)
      4.84E-005 (Koa method)
    Note: the sorbed fraction may be resistant to atmospheric oxidation
 
 Soil Adsorption Coefficient (KOCWIN v2.00):
      Koc    :  20.51  L/kg (MCI method)
      Log Koc:  1.312       (MCI method)
      Koc    :  97.7  L/kg (Kow method)
      Log Koc:  1.990       (Kow method)
 
 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:
  Total Kb for pH > 8 at 25 deg C :  3.789E-002  L/mol-sec
  Kb Half-Life at pH 8:     211.730  days   
  Kb Half-Life at pH 7:       5.797  years  
    (Total Kb applies only to esters, carbmates, alkyl halides)
 
 Bioaccumulation Estimates (BCFBAF v3.00):
   Log BCF from regression-based method = 0.780 (BCF = 6.032 L/kg wet-wt)
   Log Biotransformation Half-life (HL) = -1.7958 days (HL = 0.016 days)
   Log BCF Arnot-Gobas method (upper trophic) = 0.391 (BCF = 2.461)
   Log BAF Arnot-Gobas method (upper trophic) = 0.391 (BAF = 2.461)
       log Kow used: 1.69 (estimated)
 
 Volatilization from Water:
    Henry LC:  9.96E-008 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:       8024  hours   (334.3 days)
    Half-Life from Model Lake : 8.765E+004  hours   (3652 days)
 
 Removal In Wastewater Treatment:
    Total removal:               2.05  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.95  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       1.14            31.8         1000       
   Water     30.3            360          1000       
   Soil      68.5            720          1000       
   Sediment  0.0814          3.24e+003    0          
     Persistence Time: 524 hr