CAS Number: 357650-26-1
SMILES : O=C(C=CC)C(=C(C(C)C)C)C
CHEM   : (2E,5Z)-5,6,7-trimethylocta-2,5-dien-4-one
MOL FOR: C11 H18 O1 
MOL WT : 166.27
------------------------------ EPI SUMMARY (v4.10) --------------------------
 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 v1.68 estimate) =  3.59
 
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
    Boiling Pt (deg C):  213.90  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -25.67  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.265  (Mean VP of Antoine & Grain methods)
    VP (Pa, 25 deg C) :  35.4  (Mean VP of Antoine & Grain methods)
 
 Water Solubility Estimate from Log Kow (WSKOW v1.42):
    Water Solubility at 25 deg C (mg/L):  54.88
       log Kow used: 3.59 (estimated)
       no-melting pt equation used
 
 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  97.069 mg/L
 
 ECOSAR Class Program (ECOSAR v1.00):
    Class(es) found:
       Vinyl/Allyl Ketones
 
 Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
   Bond Method :   1.46E-004  atm-m3/mole  (1.48E+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:  1.056E-003 atm-m3/mole  (1.070E+002 Pa-m3/mole)
      VP:   0.265 mm Hg (source: MPBPVP)
      WS:   54.9 mg/L (source: WSKOWWIN)
 
 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.59  (KowWin est)
  Log Kaw used:  -2.224  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.814
      Log Koa (experimental database):  None
 
 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6752
   Biowin2 (Non-Linear Model)     :   0.5485
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8093  (weeks       )
   Biowin4 (Primary Survey Model) :   3.5856  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2990
   Biowin6 (MITI Non-Linear Model):   0.2000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2666
 Ready Biodegradability Prediction:   NO
 
Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!
 
 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  32.9 Pa (0.247 mm Hg)
  Log Koa (Koawin est  ): 5.814
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  9.11E-008 
       Octanol/air (Koa) model:  1.6E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  3.29E-006 
       Mackay model           :  7.29E-006 
       Octanol/air (Koa) model:  1.28E-005 
 
 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  60.9226 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant =  63.5826 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =    2.107 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =    2.019 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    48.628120 E-17 cm3/molecule-sec [Cis-]
      OVERALL Ozone Rate Constant =    49.196873 E-17 cm3/molecule-sec [Trans-]
      Half-Life =     0.566 Hrs (at 7E11 mol/cm3) [Cis-isomer]
      Half-Life =     0.559 Hrs (at 7E11 mol/cm3) [Trans-isomer]
   Fraction sorbed to airborne particulates (phi):
      5.29E-006 (Junge-Pankow, Mackay avg)
      1.28E-005 (Koa method)
    Note: the sorbed fraction may be resistant to atmospheric oxidation
 
 Soil Adsorption Coefficient (KOCWIN v2.00):
      Koc    :  218.3  L/kg (MCI method)
      Log Koc:  2.339       (MCI method)
      Koc    :  1278  L/kg (Kow method)
      Log Koc:  3.106       (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 v3.01):
   Log BCF from regression-based method = 2.037 (BCF = 108.8 L/kg wet-wt)
   Log Biotransformation Half-life (HL) = 0.1923 days (HL = 1.557 days)
   Log BCF Arnot-Gobas method (upper trophic) = 2.403 (BCF = 252.8)
   Log BAF Arnot-Gobas method (upper trophic) = 2.403 (BAF = 253)
       log Kow used: 3.59 (estimated)
 
 Volatilization from Water:
    Henry LC:  0.000146 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      6.487  hours
    Half-Life from Model Lake :      178.9  hours   (7.454 days)
 
 Removal In Wastewater Treatment:
    Total removal:              20.58  percent
    Total biodegradation:        0.19  percent
    Total sludge adsorption:    14.58  percent
    Total to Air:                5.80  percent
      (using 10000 hr Bio P,A,S)
 
 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.0833          0.499        1000       
   Water     23.2            360          1000       
   Soil      76.5            720          1000       
   Sediment  0.236           3.24e+003    0          
     Persistence Time: 388 hr