CAS Number: 32480-08-3
SMILES : CC(C)CCCC(=CCCC(=CC(=O))C)C
CHEM   : (2E,6E)-3,7,11-trimethyldodeca-2,6-dienal
MOL FOR: C15 H26 O1 
MOL WT : 222.37
------------------------------ 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) =  5.83
 
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
    Boiling Pt (deg C):  292.70  (Adapted Stein & Brown method)
    Melting Pt (deg C):  15.91  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00287  (Modified Grain method)
    VP (Pa, 25 deg C) :  0.383  (Modified Grain method)
 
 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  0.3529
       log Kow used: 5.83 (estimated)
       no-melting pt equation used
 
 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  5.5652 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 :   1.55E-003  atm-m3/mole  (1.57E+002 Pa-m3/mole)
   Group Method:   3.54E-004  atm-m3/mole  (3.58E+001 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:  2.380E-003 atm-m3/mole  (2.411E+002 Pa-m3/mole)
      VP:   0.00287 mm Hg (source: MPBPVP)
      WS:   0.353 mg/L (source: WSKOWWIN)
 
 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.83  (KowWin est)
  Log Kaw used:  -1.198  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.028
      Log Koa (experimental database):  None
 
 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9263
   Biowin2 (Non-Linear Model)     :   0.9991
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7301  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.7235  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6724
   Biowin6 (MITI Non-Linear Model):   0.7373
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4574
 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):  0.383 Pa (0.00287 mm Hg)
  Log Koa (Koawin est  ): 7.028
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  7.84E-006 
       Octanol/air (Koa) model:  2.62E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000283 
       Mackay model           :  0.000627 
       Octanol/air (Koa) model:  0.000209 
 
 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 142.5893 E-12 cm3/molecule-sec
      Half-Life =     0.075 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.900 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    44.182999 E-17 cm3/molecule-sec
      Half-Life =     0.026 Days (at 7E11 mol/cm3)
      Half-Life =     37.350 Min
   Fraction sorbed to airborne particulates (phi):
      0.000455 (Junge-Pankow, Mackay avg)
      0.000209 (Koa method)
    Note: the sorbed fraction may be resistant to atmospheric oxidation
 
 Soil Adsorption Coefficient (KOCWIN v2.00):
      Koc    :  861  L/kg (MCI method)
      Log Koc:  2.935       (MCI method)
      Koc    :  8328  L/kg (Kow method)
      Log Koc:  3.921       (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 = 3.512 (BCF = 3250 L/kg wet-wt)
   Log Biotransformation Half-life (HL) = 1.0380 days (HL = 10.91 days)
   Log BCF Arnot-Gobas method (upper trophic) = 3.529 (BCF = 3382)
   Log BAF Arnot-Gobas method (upper trophic) = 4.122 (BAF = 1.323e+004)
       log Kow used: 5.83 (estimated)
 
 Volatilization from Water:
    Henry LC:  0.000354 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      3.988  hours
    Half-Life from Model Lake :      168.5  hours   (7.023 days)
 
 Removal In Wastewater Treatment:
    Total removal:              91.37  percent
    Total biodegradation:        0.76  percent
    Total sludge adsorption:    90.14  percent
    Total to Air:                0.47  percent
      (using 10000 hr Bio P,A,S)
 
 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.0432          0.463        1000       
   Water     13              900          1000       
   Soil      86.4            1.8e+003     1000       
   Sediment  0.597           8.1e+003     0          
     Persistence Time: 824 hr