(E)-hex-3-enal

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Predicted data is generated using the US Environmental Protection Agency�s EPISuite™

                        
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  1.58

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  139.17  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -55.63  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  15  (Mean VP of Antoine & Grain methods)
    BP  (exp database):  42.5 @ 28 mm Hg deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  5261
       log Kow used: 1.58 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  16706 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aldehydes

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.85E-004  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.682E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.58  (KowWin est)
  Log Kaw used:  -2.121  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  3.701
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0939
   Biowin2 (Non-Linear Model)     :   1.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.3029  (days-weeks  )
   Biowin4 (Primary Survey Model) :   4.1718  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.9432
   Biowin6 (MITI Non-Linear Model):   0.9668
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4663
 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):  1.87E+003 Pa (14 mm Hg)
  Log Koa (Koawin est  ): 3.701
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.61E-009 
       Octanol/air (Koa) model:  1.23E-009 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  5.8E-008 
       Mackay model           :  1.29E-007 
       Octanol/air (Koa) model:  9.86E-008 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  78.9617 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant =  86.5617 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =    1.625 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =    1.483 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    13.000000 E-17 cm3/molecule-sec [Cis-]
      OVERALL Ozone Rate Constant =    20.000000 E-17 cm3/molecule-sec [Trans-]
      Half-Life =     2.116 Hrs (at 7E11 mol/cm3) [Cis-isomer]
      Half-Life =     1.375 Hrs (at 7E11 mol/cm3) [Trans-isomer]
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 9.33E-008 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  17.34
      Log Koc:  1.239 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
    Rate constants can NOT be estimated for this structure!

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.519 (BCF = 3.306)
       log Kow used: 1.58 (estimated)

 Volatilization from Water:
    Henry LC:  0.000185 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      4.146  hours
    Half-Life from Model Lake :      128.3  hours   (5.346 days)

 Removal In Wastewater Treatment:
    Total removal:              10.12  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.77  percent
    Total to Air:                8.26  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.556           1.28         1000       
   Water     39.7            208          1000       
   Soil      59.7            416          1000       
   Sediment  0.0917          1.87e+003    0          
     Persistence Time: 173 hr