CAS Number: 84697-09-6
SMILES : CCCCCC(=Cc1ccc(cc1)C)C=O
CHEM   : (2E)-2-[(4-methylphenyl)methylidene]heptanal
MOL FOR: C15 H20 O1 
MOL WT : 216.33
------------------------------ 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) =  4.88
 
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
    Boiling Pt (deg C):  318.73  (Adapted Stein & Brown method)
    Melting Pt (deg C):  60.00  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000339  (Modified Grain method)
    VP (Pa, 25 deg C) :  0.0452  (Modified Grain method)
    Subcooled liquid VP: 0.000718 mm Hg (25 deg C, Mod-Grain method)
                       : 0.0957 Pa (25 deg C, Mod-Grain method)
 
 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  2.462
       log Kow used: 4.88 (estimated)
       no-melting pt equation used
 
 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  5.5902 mg/L
 
 ECOSAR Class Program (ECOSAR v1.00):
    Class(es) found:
       Vinyl/Allyl Aldehydes
 
 Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
   Bond Method :   8.60E-006  atm-m3/mole  (8.72E-001 Pa-m3/mole)
   Group Method:   1.09E-005  atm-m3/mole  (1.11E+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:  3.919E-005 atm-m3/mole  (3.971E+000 Pa-m3/mole)
      VP:   0.000339 mm Hg (source: MPBPVP)
      WS:   2.46 mg/L (source: WSKOWWIN)
 
 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.88  (KowWin est)
  Log Kaw used:  -3.454  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.334
      Log Koa (experimental database):  None
 
 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0923
   Biowin2 (Non-Linear Model)     :   0.9999
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9669  (weeks       )
   Biowin4 (Primary Survey Model) :   3.9328  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7586
   Biowin6 (MITI Non-Linear Model):   0.8289
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1617
 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):  0.0957 Pa (0.000718 mm Hg)
  Log Koa (Koawin est  ): 8.334
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.13E-005 
       Octanol/air (Koa) model:  5.3E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00113 
       Mackay model           :  0.0025 
       Octanol/air (Koa) model:  0.00422 
 
 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  56.6367 E-12 cm3/molecule-sec
      Half-Life =     0.189 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.266 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     2.184000 E-17 cm3/molecule-sec
      Half-Life =     0.525 Days (at 7E11 mol/cm3)
      Half-Life =     12.593 Hrs
   Fraction sorbed to airborne particulates (phi):
      0.00182 (Junge-Pankow, Mackay avg)
      0.00422 (Koa method)
    Note: the sorbed fraction may be resistant to atmospheric oxidation
 
 Soil Adsorption Coefficient (KOCWIN v2.00):
      Koc    :  1094  L/kg (MCI method)
      Log Koc:  3.039       (MCI method)
      Koc    :  2484  L/kg (Kow method)
      Log Koc:  3.395       (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 = 2.885 (BCF = 767.1 L/kg wet-wt)
   Log Biotransformation Half-life (HL) = 0.8571 days (HL = 7.196 days)
   Log BCF Arnot-Gobas method (upper trophic) = 3.312 (BCF = 2051)
   Log BAF Arnot-Gobas method (upper trophic) = 3.378 (BAF = 2389)
       log Kow used: 4.88 (estimated)
 
 Volatilization from Water:
    Henry LC:  1.09E-005 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:       80.5  hours   (3.354 days)
    Half-Life from Model Lake :       1002  hours   (41.73 days)
 
 Removal In Wastewater Treatment:
    Total removal:              73.60  percent
    Total biodegradation:        0.65  percent
    Total sludge adsorption:    72.82  percent
    Total to Air:                0.14  percent
      (using 10000 hr Bio P,A,S)
 
 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.345           3.33         1000       
   Water     24.2            360          1000       
   Soil      74.6            720          1000       
   Sediment  0.921           3.24e+003    0          
     Persistence Time: 459 hr