CAS Number: 55764-18-6
SMILES : O=C(OC(C(C(C12)CC3)C3)C1)C2
CHEM   : 1,5-Methano-3H-cyclopent[c]oxepin-3-one, octahydro-
MOL FOR: C10 H14 O2 
MOL WT : 166.22
------------------------------ 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) =  1.44
 
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
    Boiling Pt (deg C):  282.51  (Adapted Stein & Brown method)
    Melting Pt (deg C):  28.73  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00455  (Modified Grain method)
    VP (Pa, 25 deg C) :  0.607  (Modified Grain method)
    Subcooled liquid VP: 0.00491 mm Hg (25 deg C, Mod-Grain method)
                       : 0.655 Pa (25 deg C, Mod-Grain method)
 
 Water Solubility Estimate from Log Kow (WSKOW v1.42):
    Water Solubility at 25 deg C (mg/L):  3791
       log Kow used: 1.44 (estimated)
       no-melting pt equation used
 
 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  189.41 mg/L
 
 ECOSAR Class Program (ECOSAR v1.11):
    Class(es) found:
       Esters
 
 Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
   Bond Method :   1.09E-004  atm-m3/mole  (1.11E+001 Pa-m3/mole)
   Group Method:   5.48E-006  atm-m3/mole  (5.55E-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:  2.625E-007 atm-m3/mole  (2.660E-002 Pa-m3/mole)
      VP:   0.00455 mm Hg (source: MPBPVP)
      WS:   3.79E+003 mg/L (source: WSKOWWIN)
 
 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.44  (KowWin est)
  Log Kaw used:  -2.351  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  3.791
      Log Koa (experimental database):  None
 
 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8426
   Biowin2 (Non-Linear Model)     :   0.9912
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9721  (weeks       )
   Biowin4 (Primary Survey Model) :   3.8369  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7098
   Biowin6 (MITI Non-Linear Model):   0.6980
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5657
 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):  0.655 Pa (0.00491 mm Hg)
  Log Koa (Koawin est  ): 3.791
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.58E-006 
       Octanol/air (Koa) model:  1.52E-009 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000165 
       Mackay model           :  0.000366 
       Octanol/air (Koa) model:  1.21E-007 
 
 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  12.2468 E-12 cm3/molecule-sec
      Half-Life =     0.873 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    10.480 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi):
      0.000266 (Junge-Pankow, Mackay avg)
      1.21E-007 (Koa method)
    Note: the sorbed fraction may be resistant to atmospheric oxidation
 
 Soil Adsorption Coefficient (KOCWIN v2.00):
      Koc    :  223.3  L/kg (MCI method)
      Log Koc:  2.349       (MCI method)
      Koc    :  45.29  L/kg (Kow method)
      Log Koc:  1.656       (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 = 0.616 (BCF = 4.127 L/kg wet-wt)
   Log Biotransformation Half-life (HL) = -1.1026 days (HL = 0.07895 days)
   Log BCF Arnot-Gobas method (upper trophic) = 0.474 (BCF = 2.981)
   Log BAF Arnot-Gobas method (upper trophic) = 0.474 (BAF = 2.981)
       log Kow used: 1.44 (estimated)
 
 Volatilization from Water:
    Henry LC:  5.48E-006 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      139.1  hours   (5.794 days)
    Half-Life from Model Lake :       1625  hours   (67.71 days)
 
 Removal In Wastewater Treatment:
    Total removal:               2.26  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.86  percent
    Total to Air:                0.31  percent
      (using 10000 hr Bio P,A,S)
 
 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       1.71            21           1000       
   Water     25.8            360          1000       
   Soil      72.2            720          1000       
   Sediment  0.267           3.24e+003    0          
     Persistence Time: 458 hr