CAS Number: 6975-24-2
SMILES : O=CC=Cc1ccc(C(C)C)cc1
CHEM   : 3-(4-propan-2-ylphenyl)prop-2-enal
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):  268.82  (Adapted Stein & Brown method)
    Melting Pt (deg C):  28.00  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00946  (Modified Grain method)
    VP (Pa, 25 deg C) :  1.26  (Modified Grain method)
    Subcooled liquid VP: 0.0101 mm Hg (25 deg C, Mod-Grain method)
                       : 1.34 Pa (25 deg C, Mod-Grain method)
 
 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) =  187.51 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 :   3.12E-006  atm-m3/mole  (3.16E-001 Pa-m3/mole)
   Group Method:   7.73E-007  atm-m3/mole  (7.84E-002 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:  2.310E-005 atm-m3/mole  (2.340E+000 Pa-m3/mole)
      VP:   0.00946 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:  -3.894  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.164
      Log Koa (experimental database):  None
 
 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0039
   Biowin2 (Non-Linear Model)     :   0.9997
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7616  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7245  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6415
   Biowin6 (MITI Non-Linear Model):   0.7461
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1894
 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):  1.35 Pa (0.0101 mm Hg)
  Log Koa (Koawin est  ): 7.164
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.23E-006 
       Octanol/air (Koa) model:  3.58E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  8.05E-005 
       Mackay model           :  0.000178 
       Octanol/air (Koa) model:  0.000286 
 
 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  42.6777 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant =  45.2617 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =    3.007 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =    2.836 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.168000 E-17 cm3/molecule-sec [Cis-]
      OVERALL Ozone Rate Constant =     0.336000 E-17 cm3/molecule-sec [Trans-]
      Half-Life =     6.821 Days (at 7E11 mol/cm3) [Cis-isomer]
      Half-Life =     3.411 Days (at 7E11 mol/cm3) [Trans-isomer]
   Fraction sorbed to airborne particulates (phi):
      0.000129 (Junge-Pankow, Mackay avg)
      0.000286 (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) = 0.3097 days (HL = 2.04 days)
   Log BCF Arnot-Gobas method (upper trophic) = 2.209 (BCF = 161.8)
   Log BAF Arnot-Gobas method (upper trophic) = 2.209 (BAF = 161.9)
       log Kow used: 3.27 (estimated)
 
 Volatilization from Water:
    Henry LC:  7.73E-007 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:       1001  hours   (41.71 days)
    Half-Life from Model Lake : 1.103E+004  hours   (459.7 days)
 
 Removal In Wastewater Treatment:
    Total removal:               8.80  percent
    Total biodegradation:        0.15  percent
    Total sludge adsorption:     8.61  percent
    Total to Air:                0.04  percent
      (using 10000 hr Bio P,A,S)
 
 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.556           5.8          1000       
   Water     26.4            360          1000       
   Soil      72.8            720          1000       
   Sediment  0.23            3.24e+003    0          
     Persistence Time: 456 hr