CAS Number: 91069-40-8
SMILES : CCC1CCC2(CCC(=O)O2)CC1
CHEM   : (5r,8r)-8-ethyl-1-oxaspiro[4.5]decan-2-one
MOL FOR: C11 H18 O2 
MOL WT : 182.26
------------------------------ 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) =  2.83
 
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
    Boiling Pt (deg C):  294.44  (Adapted Stein & Brown method)
    Melting Pt (deg C):  46.95  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00165  (Modified Grain method)
    VP (Pa, 25 deg C) :  0.22  (Modified Grain method)
    Subcooled liquid VP: 0.00262 mm Hg (25 deg C, Mod-Grain method)
                       : 0.349 Pa (25 deg C, Mod-Grain method)
 
 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  203.7
       log Kow used: 2.83 (estimated)
       no-melting pt equation used
 
 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  136.93 mg/L
 
 ECOSAR Class Program (ECOSAR v1.00):
    Class(es) found:
       Esters
 
 Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
   Bond Method :   3.29E-004  atm-m3/mole  (3.33E+001 Pa-m3/mole)
   Group Method:   3.01E-005  atm-m3/mole  (3.05E+000 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:  1.943E-006 atm-m3/mole  (1.968E-001 Pa-m3/mole)
      VP:   0.00165 mm Hg (source: MPBPVP)
      WS:   204 mg/L (source: WSKOWWIN)
 
 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.83  (KowWin est)
  Log Kaw used:  -1.871  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  4.701
      Log Koa (experimental database):  None
 
 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6510
   Biowin2 (Non-Linear Model)     :   0.9414
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7245  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6603  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7619
   Biowin6 (MITI Non-Linear Model):   0.8639
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0605
 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):  0.349 Pa (0.00262 mm Hg)
  Log Koa (Koawin est  ): 4.701
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  8.59E-006 
       Octanol/air (Koa) model:  1.23E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00031 
       Mackay model           :  0.000687 
       Octanol/air (Koa) model:  9.86E-007 
 
 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  11.7107 E-12 cm3/molecule-sec
      Half-Life =     0.913 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    10.960 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi):
      0.000498 (Junge-Pankow, Mackay avg)
      9.86E-007 (Koa method)
    Note: the sorbed fraction may be resistant to atmospheric oxidation
 
 Soil Adsorption Coefficient (KOCWIN v2.00):
      Koc    :  359.5  L/kg (MCI method)
      Log Koc:  2.556       (MCI method)
      Koc    :  266  L/kg (Kow method)
      Log Koc:  2.425       (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 = 1.537 (BCF = 34.47 L/kg wet-wt)
   Log Biotransformation Half-life (HL) = -0.6851 days (HL = 0.2065 days)
   Log BCF Arnot-Gobas method (upper trophic) = 1.584 (BCF = 38.37)
   Log BAF Arnot-Gobas method (upper trophic) = 1.584 (BAF = 38.37)
       log Kow used: 2.83 (estimated)
 
 Volatilization from Water:
    Henry LC:  3.01E-005 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      27.64  hours   (1.152 days)
    Half-Life from Model Lake :      414.7  hours   (17.28 days)
 
 Removal In Wastewater Treatment:
    Total removal:               6.01  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     4.32  percent
    Total to Air:                1.58  percent
      (using 10000 hr Bio P,A,S)
 
 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.977           21.9         1000       
   Water     18.3            900          1000       
   Soil      80.4            1.8e+003     1000       
   Sediment  0.367           8.1e+003     0          
     Persistence Time: 962 hr