CAS Number: 26643-91-4
SMILES : O=CC(c(cccc1)c1)=CC(C)C
CHEM   : Benzeneacetaldehyde, a-(2-methylpropylidene)-
MOL FOR: C12 H14 O1 
MOL WT : 174.24
------------------------------ 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) =  3.27
 
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
    Boiling Pt (deg C):  264.29  (Adapted Stein & Brown method)
    Melting Pt (deg C):  13.44  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0126  (Mean VP of Antoine & Grain methods)
    VP (Pa, 25 deg C) :  1.68  (Mean VP of Antoine & Grain methods)
 
 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  93.9
       log Kow used: 3.27 (estimated)
       no-melting pt equation used
 
 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  300 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 :   4.42E-006  atm-m3/mole  (4.48E-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:  3.076E-005 atm-m3/mole  (3.117E+000 Pa-m3/mole)
      VP:   0.0126 mm Hg (source: MPBPVP)
      WS:   93.9 mg/L (source: WSKOWWIN)
 
 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.27  (KowWin est)
  Log Kaw used:  -3.743  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.013
      Log Koa (experimental database):  None
 
 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0773
   Biowin2 (Non-Linear Model)     :   0.9999
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8584  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7979  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6026
   Biowin6 (MITI Non-Linear Model):   0.6915
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3012
 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):  1.69 Pa (0.0127 mm Hg)
  Log Koa (Koawin est  ): 7.013
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.77E-006 
       Octanol/air (Koa) model:  2.53E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  6.4E-005 
       Mackay model           :  0.000142 
       Octanol/air (Koa) model:  0.000202 
 
 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  50.5317 E-12 cm3/molecule-sec
      Half-Life =     0.212 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.540 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):
      0.000103 (Junge-Pankow, Mackay avg)
      0.000202 (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    :  319.6  L/kg (Kow method)
      Log Koc:  2.505       (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 = 1.827 (BCF = 67.17 L/kg wet-wt)
   Log Biotransformation Half-life (HL) = -0.0324 days (HL = 0.9282 days)
   Log BCF Arnot-Gobas method (upper trophic) = 2.119 (BCF = 131.4)
   Log BAF Arnot-Gobas method (upper trophic) = 2.119 (BAF = 131.5)
       log Kow used: 3.27 (estimated)
 
 Volatilization from Water:
    Henry LC:  4.42E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      176.2  hours   (7.342 days)
    Half-Life from Model Lake :       2033  hours   (84.7 days)
 
 Removal In Wastewater Treatment:
    Total removal:               8.98  percent
    Total biodegradation:        0.15  percent
    Total sludge adsorption:     8.60  percent
    Total to Air:                0.23  percent
      (using 10000 hr Bio P,A,S)
 
 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.381           3.62         1000       
   Water     26.6            360          1000       
   Soil      72.8            720          1000       
   Sediment  0.231           3.24e+003    0          
     Persistence Time: 445 hr