CAS Number: 68039-49-6
SMILES : O=CC(C(C=C(C1)C)C)C1
CHEM   : 3-Cyclohexene-1-carboxaldehyde, 2,4-dimethyl-
MOL FOR: C9 H14 O1 
MOL WT : 138.21
------------------------------ 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) =  2.85
 
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
    Boiling Pt (deg C):  200.48  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -10.07  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.352  (Mean VP of Antoine & Grain methods)
    VP (Pa, 25 deg C) :  46.9  (Mean VP of Antoine & Grain methods)
 
 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  311.5
       log Kow used: 2.85 (estimated)
       no-melting pt equation used
 
 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2544.4 mg/L
 
 ECOSAR Class Program (ECOSAR v1.00):
    Class(es) found:
       Aldehydes (Mono)
 
 Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
   Bond Method :   2.26E-004  atm-m3/mole  (2.29E+001 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:  2.055E-004 atm-m3/mole  (2.082E+001 Pa-m3/mole)
      VP:   0.352 mm Hg (source: MPBPVP)
      WS:   312 mg/L (source: WSKOWWIN)
 
 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.85  (KowWin est)
  Log Kaw used:  -2.034  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  4.884
      Log Koa (experimental database):  None
 
 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9664
   Biowin2 (Non-Linear Model)     :   0.9997
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9161  (weeks       )
   Biowin4 (Primary Survey Model) :   3.8450  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7837
   Biowin6 (MITI Non-Linear Model):   0.8265
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5649
 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):  42.9 Pa (0.322 mm Hg)
  Log Koa (Koawin est  ): 4.884
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  6.99E-008 
       Octanol/air (Koa) model:  1.88E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  2.52E-006 
       Mackay model           :  5.59E-006 
       Octanol/air (Koa) model:  1.5E-006 
 
 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 123.3597 E-12 cm3/molecule-sec
      Half-Life =     0.087 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.040 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    43.000000 E-17 cm3/molecule-sec
      Half-Life =     0.027 Days (at 7E11 mol/cm3)
      Half-Life =     38.378 Min
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi):
      4.06E-006 (Junge-Pankow, Mackay avg)
      1.5E-006 (Koa method)
    Note: the sorbed fraction may be resistant to atmospheric oxidation
 
 Soil Adsorption Coefficient (KOCWIN v2.00):
      Koc    :  29.12  L/kg (MCI method)
      Log Koc:  1.464       (MCI method)
      Koc    :  187.2  L/kg (Kow method)
      Log Koc:  2.272       (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 = 1.550 (BCF = 35.47 L/kg wet-wt)
   Log Biotransformation Half-life (HL) = 0.0388 days (HL = 1.093 days)
   Log BCF Arnot-Gobas method (upper trophic) = 1.814 (BCF = 65.14)
   Log BAF Arnot-Gobas method (upper trophic) = 1.814 (BAF = 65.14)
       log Kow used: 2.85 (estimated)
 
 Volatilization from Water:
    Henry LC:  0.000226 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      4.245  hours
    Half-Life from Model Lake :      144.9  hours   (6.037 days)
 
 Removal In Wastewater Treatment:
    Total removal:              13.78  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     4.22  percent
    Total to Air:                9.45  percent
      (using 10000 hr Bio P,A,S)
 
 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.17            0.489        1000       
   Water     37              360          1000       
   Soil      62.7            720          1000       
   Sediment  0.113           3.24e+003    0          
     Persistence Time: 243 hr