CAS Number: 831213-72-0
SMILES : O=C1OC2(OC1C)C(CCC(C)C2)C(C)C
CHEM   : 3,9-dimethyl-6-(propan-2-yl)-1,4-dioxaspiro[4.5]decan-2-one 
MOL FOR: C13 H22 O3 
MOL WT : 226.32
------------------------------ 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) =  4.24
 
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
    Boiling Pt (deg C):  323.83  (Adapted Stein & Brown method)
    Melting Pt (deg C):  68.35  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000214  (Modified Grain method)
    VP (Pa, 25 deg C) :  0.0285  (Modified Grain method)
    Subcooled liquid VP: 0.000546 mm Hg (25 deg C, Mod-Grain method)
                       : 0.0728 Pa (25 deg C, Mod-Grain method)
 
 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  7.555
       log Kow used: 4.24 (estimated)
       no-melting pt equation used
 
 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  102.56 mg/L
 
 ECOSAR Class Program (ECOSAR v1.00):
    Class(es) found:
       Esters
 
 Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
   Bond Method :   3.62E-005  atm-m3/mole  (3.67E+000 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:  8.435E-006 atm-m3/mole  (8.547E-001 Pa-m3/mole)
      VP:   0.000214 mm Hg (source: MPBPVP)
      WS:   7.55 mg/L (source: WSKOWWIN)
 
 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.24  (KowWin est)
  Log Kaw used:  -2.830  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.070
      Log Koa (experimental database):  None
 
 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2827
   Biowin2 (Non-Linear Model)     :   0.2179
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6185  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5870  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4992
   Biowin6 (MITI Non-Linear Model):   0.2747
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3094
 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):  0.0728 Pa (0.000546 mm Hg)
  Log Koa (Koawin est  ): 7.070
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.12E-005 
       Octanol/air (Koa) model:  2.88E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00149 
       Mackay model           :  0.00329 
       Octanol/air (Koa) model:  0.000231 
 
 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  25.4578 E-12 cm3/molecule-sec
      Half-Life =     0.420 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     5.042 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi):
      0.00239 (Junge-Pankow, Mackay avg)
      0.000231 (Koa method)
    Note: the sorbed fraction may be resistant to atmospheric oxidation
 
 Soil Adsorption Coefficient (KOCWIN v2.00):
      Koc    :  205  L/kg (MCI method)
      Log Koc:  2.312       (MCI method)
      Koc    :  1301  L/kg (Kow method)
      Log Koc:  3.114       (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 v3.00):
   Log BCF from regression-based method = 2.468 (BCF = 293.5 L/kg wet-wt)
   Log Biotransformation Half-life (HL) = -0.1317 days (HL = 0.7385 days)
   Log BCF Arnot-Gobas method (upper trophic) = 2.426 (BCF = 266.9)
   Log BAF Arnot-Gobas method (upper trophic) = 2.427 (BAF = 267.1)
       log Kow used: 4.24 (estimated)
 
 Volatilization from Water:
    Henry LC:  3.62E-005 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      25.87  hours   (1.078 days)
    Half-Life from Model Lake :      408.3  hours   (17.01 days)
 
 Removal In Wastewater Treatment:
    Total removal:              42.87  percent
    Total biodegradation:        0.41  percent
    Total sludge adsorption:    41.37  percent
    Total to Air:                1.09  percent
      (using 10000 hr Bio P,A,S)
 
 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.589           10.1         1000       
   Water     19.8            900          1000       
   Soil      79.4            1.8e+003     1000       
   Sediment  0.237           8.1e+003     0          
     Persistence Time: 893 hr