CAS Num: 000499-54-7
SMILES : O=C(OC(CCC1C)C(C)C)C1
CHEM   : 2-Oxepanone, 4-methyl-7-(1-methylethyl)-
MOL FOR: C10 H18 O2 
MOL WT : 170.25
------------------------------ EPI SUMMARY (v4.00) --------------------------
 Physical Property Inputs:
    Water Solubility (mg/L):   ------
    Vapor Pressure (mm Hg) :   ------
    Henry LC (atm-m3/mole) :   ------
    Log Kow (octanol-water):   ------
    Boiling Point (deg C)  :   ------
    Melting Point (deg C)  :   ------

 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  2.42

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.43):
    Boiling Pt (deg C):  270.31  (Adapted Stein & Brown method)
    Melting Pt (deg C):  3.73  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00908  (Mean VP of Antoine & Grain methods)
    VP (Pa, 25 deg C) :  1.21  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  525.8
       log Kow used: 2.42 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  326.72 mg/L

 ECOSAR Class Program (ECOSAR v1.00):
    Class(es) found:
       Esters

 Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
   Bond Method :   5.62E-004  atm-m3/mole  (5.69E+001 Pa-m3/mole)
   Group Method:   3.46E-004  atm-m3/mole  (3.50E+001 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:  3.868E-006 atm-m3/mole  (3.920E-001 Pa-m3/mole)
      VP:   0.00908 mm Hg (source: MPBPVP)
      WS:   526 mg/L (source: WSKOWWIN)

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.42  (KowWin est)
  Log Kaw used:  -1.639  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  4.059
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8407
   Biowin2 (Non-Linear Model)     :   0.9907
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9631  (weeks       )
   Biowin4 (Primary Survey Model) :   3.8311  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5840
   Biowin6 (MITI Non-Linear Model):   0.6144
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3222
 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):  1.24 Pa (0.0093 mm Hg)
  Log Koa (Koawin est  ): 4.059
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.42E-006 
       Octanol/air (Koa) model:  2.81E-009 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  8.74E-005 
       Mackay model           :  0.000194 
       Octanol/air (Koa) model:  2.25E-007 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  13.7013 E-12 cm3/molecule-sec
      Half-Life =     0.781 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     9.368 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi):
      0.00014 (Junge-Pankow, Mackay avg)
      2.25E-007 (Koa method)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (KOCWIN v2.00):
      Koc    :  165.2  L/kg (MCI method)
      Log Koc:  2.218       (MCI method)
      Koc    :  157.8  L/kg (Kow method)
      Log Koc:  2.198       (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 = 1.264 (BCF = 18.36 L/kg wet-wt)
   Log Biotransformation Half-life (HL) = -1.1323 days (HL = 0.07374 days)
   Log BCF Arnot-Gobas method (upper trophic) = 1.131 (BCF = 13.51)
   Log BAF Arnot-Gobas method (upper trophic) = 1.131 (BAF = 13.51)
       log Kow used: 2.42 (estimated)

 Volatilization from Water:
    Henry LC:  0.000346 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      3.539  hours
    Half-Life from Model Lake :        148  hours   (6.167 days)

 Removal In Wastewater Treatment:
    Total removal:              16.12  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     2.52  percent
    Total to Air:               13.51  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       3.36            18.7         1000       
   Water     23.7            360          1000       
   Soil      72.8            720          1000       
   Sediment  0.196           3.24e+003    0          
     Persistence Time: 336 hr