CAS Number: 5009-05-2
SMILES : CCC(C)C(=O)C1C(=O)C(C)(C)C(=O)C(C)(C)C1(=O)
CHEM   : 
MOL FOR: C15 H22 O4 
MOL WT : 266.34
------------------------------ EPI SUMMARY (v4.11) --------------------------
 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) =  5.19
 
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
    Boiling Pt (deg C):  376.46  (Adapted Stein & Brown method)
    Melting Pt (deg C):  139.31  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.83E-006  (Modified Grain method)
    VP (Pa, 25 deg C) :  0.000645  (Modified Grain method)
    Subcooled liquid VP: 6.88E-005 mm Hg (25 deg C, Mod-Grain method)
                       : 0.00917 Pa (25 deg C, Mod-Grain method)
 
 Water Solubility Estimate from Log Kow (WSKOW v1.42):
    Water Solubility at 25 deg C (mg/L):  0.7124
       log Kow used: 5.19 (estimated)
       no-melting pt equation used
 
 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.6785e+005 mg/L
 
 ECOSAR Class Program (ECOSAR v1.11):
    Class(es) found:
       Neutral Organics
 
 Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
   Bond Method :   3.64E-014  atm-m3/mole  (3.69E-009 Pa-m3/mole)
   Group Method:   Incomplete
 For Henry LC Comparison Purposes:
   User-Entered Henry LC:  not entered
   Henrys LC [via VP/WSol estimate using User-Entered or Estimated values]:
      HLC:  2.376E-006 atm-m3/mole  (2.407E-001 Pa-m3/mole)
      VP:   4.83E-006 mm Hg (source: MPBPVP)
      WS:   0.712 mg/L (source: WSKOWWIN)
 
 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.19  (KowWin est)
  Log Kaw used:  -11.827  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.017
      Log Koa (experimental database):  None
 
 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2802
   Biowin2 (Non-Linear Model)     :   0.0024
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0964  (months      )
   Biowin4 (Primary Survey Model) :   3.0677  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5396
   Biowin6 (MITI Non-Linear Model):   0.3286
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.9778
 Ready Biodegradability Prediction:   NO
 
Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!
 
 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  0.00917 Pa (6.88E-005 mm Hg)
  Log Koa (Koawin est  ): 17.017
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000327 
       Octanol/air (Koa) model:  2.55E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0117 
       Mackay model           :  0.0255 
       Octanol/air (Koa) model:  1 
 
 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   9.0700 E-12 cm3/molecule-sec
      Half-Life =     1.179 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    14.151 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi):
      0.0186 (Junge-Pankow, Mackay avg)
      1 (Koa method)
    Note: the sorbed fraction may be resistant to atmospheric oxidation
 
 Soil Adsorption Coefficient (KOCWIN v2.00):
      Koc    :  585.7  L/kg (MCI method)
      Log Koc:  2.768       (MCI method)
      Koc    :  1.538E+004  L/kg (Kow method)
      Log Koc:  4.187       (Kow method)
 
 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:
    Rate constants can NOT be estimated for this structure!
 
 Bioaccumulation Estimates (BCFBAF v3.01):
   Log BCF from regression-based method = 3.089 (BCF = 1229 L/kg wet-wt)
   Log Biotransformation Half-life (HL) = -0.6268 days (HL = 0.2362 days)
   Log BCF Arnot-Gobas method (upper trophic) = 1.990 (BCF = 97.79)
   Log BAF Arnot-Gobas method (upper trophic) = 1.990 (BAF = 97.83)
       log Kow used: 5.19 (estimated)
 
 Volatilization from Water:
    Henry LC:  3.64E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.625E+010  hours   (1.094E+009 days)
    Half-Life from Model Lake : 2.864E+011  hours   (1.193E+010 days)
 
 Removal In Wastewater Treatment:
    Total removal:              82.88  percent
    Total biodegradation:        0.71  percent
    Total sludge adsorption:    82.17  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       1.84e-007       28.3         1000       
   Water     10.1            1.44e+003    1000       
   Soil      89.6            2.88e+003    1000       
   Sediment  0.363           1.3e+004     0          
     Persistence Time: 2.74e+003 hr