CAS Num: 021834-92-4
SMILES : O=CC(c(cccc1)c1)=CCC(C)C
CHEM   : Benzeneacetaldehyde, a-(3-methylbutylidene)-
MOL FOR: C13 H16 O1 
MOL WT : 188.27
------------------------------ 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) =  3.77

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.43):
    Boiling Pt (deg C):  280.58  (Adapted Stein & Brown method)
    Melting Pt (deg C):  23.83  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00544  (Modified Grain method)
    VP (Pa, 25 deg C) :  0.725  (Modified Grain method)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  30.53
       log Kow used: 3.77 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  94.13 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 :   5.87E-006  atm-m3/mole  (5.95E-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:  4.414E-005 atm-m3/mole  (4.473E+000 Pa-m3/mole)
      VP:   0.00544 mm Hg (source: MPBPVP)
      WS:   30.5 mg/L (source: WSKOWWIN)

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.77  (KowWin est)
  Log Kaw used:  -3.620  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.390
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0706
   Biowin2 (Non-Linear Model)     :   0.9999
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8274  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7776  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6103
   Biowin6 (MITI Non-Linear Model):   0.6968
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3272
 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):  0.725 Pa (0.00544 mm Hg)
  Log Koa (Koawin est  ): 7.390
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.14E-006 
       Octanol/air (Koa) model:  6.03E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000149 
       Mackay model           :  0.000331 
       Octanol/air (Koa) model:  0.000482 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  52.1267 E-12 cm3/molecule-sec
      Half-Life =     0.205 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.462 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):
      0.00024 (Junge-Pankow, Mackay avg)
      0.000482 (Koa method)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (KOCWIN v2.00):
      Koc    :  321.2  L/kg (MCI method)
      Log Koc:  2.507       (MCI method)
      Koc    :  604.1  L/kg (Kow method)
      Log Koc:  2.781       (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 = 2.151 (BCF = 141.6 L/kg wet-wt)
   Log Biotransformation Half-life (HL) = 0.1068 days (HL = 1.279 days)
   Log BCF Arnot-Gobas method (upper trophic) = 2.457 (BCF = 286.7)
   Log BAF Arnot-Gobas method (upper trophic) = 2.458 (BAF = 286.8)
       log Kow used: 3.77 (estimated)

 Volatilization from Water:
    Henry LC:  5.87E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      138.3  hours   (5.761 days)
    Half-Life from Model Lake :       1623  hours   (67.64 days)

 Removal In Wastewater Treatment:
    Total removal:              21.00  percent
    Total biodegradation:        0.25  percent
    Total sludge adsorption:    20.49  percent
    Total to Air:                0.26  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.367           3.54         1000       
   Water     25.5            360          1000       
   Soil      73.7            720          1000       
   Sediment  0.351           3.24e+003    0          
     Persistence Time: 452 hr