CAS Number: 93904-56-4
SMILES : CC1=C2CC(C(C1)C(C2)C(C)C)C=O
CHEM   : 3-methyl-7-propan-2-ylbicyclo[2.2.2]oct-3-ene-6-carbaldehyde
MOL FOR: C13 H20 O1 
MOL WT : 192.30
------------------------------ 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) =  4.27
 
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
    Boiling Pt (deg C):  262.71  (Adapted Stein & Brown method)
    Melting Pt (deg C):  40.12  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0101  (Modified Grain method)
    VP (Pa, 25 deg C) :  1.34  (Modified Grain method)
    Subcooled liquid VP: 0.0138 mm Hg (25 deg C, Mod-Grain method)
                       : 1.84 Pa (25 deg C, Mod-Grain method)
 
 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  10.74
       log Kow used: 4.27 (estimated)
       no-melting pt equation used
 
 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  69.165 mg/L
 
 ECOSAR Class Program (ECOSAR v1.00):
    Class(es) found:
       Aldehydes (Mono)
 
 Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
   Bond Method :   3.65E-004  atm-m3/mole  (3.70E+001 Pa-m3/mole)
   Group Method:   3.30E-005  atm-m3/mole  (3.34E+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:  2.379E-004 atm-m3/mole  (2.411E+001 Pa-m3/mole)
      VP:   0.0101 mm Hg (source: MPBPVP)
      WS:   10.7 mg/L (source: WSKOWWIN)
 
 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.27  (KowWin est)
  Log Kaw used:  -1.826  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.096
      Log Koa (experimental database):  None
 
 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9406
   Biowin2 (Non-Linear Model)     :   0.9994
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7965  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7669  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5985
   Biowin6 (MITI Non-Linear Model):   0.4994
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3124
 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):  1.84 Pa (0.0138 mm Hg)
  Log Koa (Koawin est  ): 6.096
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.63E-006 
       Octanol/air (Koa) model:  3.06E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  5.89E-005 
       Mackay model           :  0.00013 
       Octanol/air (Koa) model:  2.45E-005 
 
 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 156.8149 E-12 cm3/molecule-sec
      Half-Life =     0.068 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.818 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =   120.000000 E-17 cm3/molecule-sec
      Half-Life =     0.010 Days (at 7E11 mol/cm3)
      Half-Life =     13.752 Min
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi):
      9.47E-005 (Junge-Pankow, Mackay avg)
      2.45E-005 (Koa method)
    Note: the sorbed fraction may be resistant to atmospheric oxidation
 
 Soil Adsorption Coefficient (KOCWIN v2.00):
      Koc    :  282.8  L/kg (MCI method)
      Log Koc:  2.451       (MCI method)
      Koc    :  1142  L/kg (Kow method)
      Log Koc:  3.058       (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 = 2.486 (BCF = 306.3 L/kg wet-wt)
   Log Biotransformation Half-life (HL) = 1.0478 days (HL = 11.16 days)
   Log BCF Arnot-Gobas method (upper trophic) = 3.129 (BCF = 1347)
   Log BAF Arnot-Gobas method (upper trophic) = 3.165 (BAF = 1462)
       log Kow used: 4.27 (estimated)
 
 Volatilization from Water:
    Henry LC:  3.3E-005 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      26.02  hours   (1.084 days)
    Half-Life from Model Lake :      400.1  hours   (16.67 days)
 
 Removal In Wastewater Treatment:
    Total removal:              44.37  percent
    Total biodegradation:        0.42  percent
    Total sludge adsorption:    42.98  percent
    Total to Air:                0.97  percent
      (using 10000 hr Bio P,A,S)
 
 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.0249          0.201        1000       
   Water     24.6            360          1000       
   Soil      75              720          1000       
   Sediment  0.306           3.24e+003    0          
     Persistence Time: 434 hr