CAS Num: 032540-03-7
SMILES : CC(=C1CCC(=CC1)C)CCC=O
CHEM   : Pentanal, 4-(4-methyl-3-cyclohexen-1-ylidene)-
MOL FOR: C12 H18 O1 
MOL WT : 178.28
------------------------------ 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) =  4.37

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.43):
    Boiling Pt (deg C):  263.56  (Adapted Stein & Brown method)
    Melting Pt (deg C):  27.69  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0125  (Modified Grain method)
    VP (Pa, 25 deg C) :  1.67  (Modified Grain method)
    Subcooled liquid VP: 0.0132 mm Hg (25 deg C, Mod-Grain method)
                       : 1.76 Pa (25 deg C, Mod-Grain method)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  10.38
       log Kow used: 4.37 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  274.86 mg/L

 ECOSAR Class Program (ECOSAR v1.00):
    Class(es) found:
       Aldehydes (Mono)

 Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
   Bond Method :   6.47E-004  atm-m3/mole  (6.56E+001 Pa-m3/mole)
   Group Method:   2.08E-005  atm-m3/mole  (2.11E+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:  2.825E-004 atm-m3/mole  (2.862E+001 Pa-m3/mole)
      VP:   0.0125 mm Hg (source: MPBPVP)
      WS:   10.4 mg/L (source: WSKOWWIN)

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.37  (KowWin est)
  Log Kaw used:  -1.578  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.948
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9473
   Biowin2 (Non-Linear Model)     :   0.9995
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8275  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7872  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7582
   Biowin6 (MITI Non-Linear Model):   0.8530
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4179
 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):  1.76 Pa (0.0132 mm Hg)
  Log Koa (Koawin est  ): 5.948
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.7E-006 
       Octanol/air (Koa) model:  2.18E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  6.16E-005 
       Mackay model           :  0.000136 
       Octanol/air (Koa) model:  1.74E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 225.6678 E-12 cm3/molecule-sec
      Half-Life =     0.047 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.569 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =   163.000000 E-17 cm3/molecule-sec
      Half-Life =     0.007 Days (at 7E11 mol/cm3)
      Half-Life =     10.124 Min
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi):
      9.9E-005 (Junge-Pankow, Mackay avg)
      1.74E-005 (Koa method)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (KOCWIN v2.00):
      Koc    :  176.3  L/kg (MCI method)
      Log Koc:  2.246       (MCI method)
      Koc    :  1297  L/kg (Kow method)
      Log Koc:  3.113       (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 = 2.551 (BCF = 355.8 L/kg wet-wt)
   Log Biotransformation Half-life (HL) = 0.5219 days (HL = 3.326 days)
   Log BCF Arnot-Gobas method (upper trophic) = 2.944 (BCF = 878.4)
   Log BAF Arnot-Gobas method (upper trophic) = 2.949 (BAF = 889.6)
       log Kow used: 4.37 (estimated)

 Volatilization from Water:
    Henry LC:  2.08E-005 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      38.95  hours   (1.623 days)
    Half-Life from Model Lake :      536.8  hours   (22.37 days)

 Removal In Wastewater Treatment:
    Total removal:              49.45  percent
    Total biodegradation:        0.47  percent
    Total sludge adsorption:    48.42  percent
    Total to Air:                0.56  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.0179          0.147        1000       
   Water     26              360          1000       
   Soil      73.7            720          1000       
   Sediment  0.226           3.24e+003    0          
     Persistence Time: 432 hr