[(1E)-3-Methyl-1,3-butadien-1-yl]benzene

Predicted data is generated using the ACD/Labs’ ACD/PhysChem Suite, for more information see their website.

Predicted data is generated using the US Environmental Protection Agency’s EPISuite™, for more information see their website.

                    
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  4.21

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  209.87  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -22.47  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.22  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  20.43
       log Kow used: 4.21 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  19.725 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.47E-003  atm-m3/mole
   Group Method:   1.07E-003  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  2.043E-003 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.21  (KowWin est)
  Log Kaw used:  -0.650  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  4.860
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8070
   Biowin2 (Non-Linear Model)     :   0.9405
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9025  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6446  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3493
   Biowin6 (MITI Non-Linear Model):   0.2883
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2035
 Ready Biodegradability Prediction:   NO

 Hydrocarbon Biodegradation (BioHCwin v1.01):
     LOG BioHC Half-Life (days) :   0.4923
     BioHC Half-Life (days)     :   3.1067

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  26.9 Pa (0.202 mm Hg)
  Log Koa (Koawin est  ): 4.860
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.11E-007 
       Octanol/air (Koa) model:  1.78E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  4.02E-006 
       Mackay model           :  8.91E-006 
       Octanol/air (Koa) model:  1.42E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 143.9692 E-12 cm3/molecule-sec
      Half-Life =     0.074 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.892 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    63.180000 E-17 cm3/molecule-sec
      Half-Life =     0.018 Days (at 7E11 mol/cm3)
      Half-Life =     26.120 Min
   Fraction sorbed to airborne particulates (phi): 6.47E-006 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2723
      Log Koc:  3.435 

 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 = 2.541 (BCF = 347.8)
       log Kow used: 4.21 (estimated)

 Volatilization from Water:
    Henry LC:  0.00107 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      1.883  hours
    Half-Life from Model Lake :      121.2  hours   (5.051 days)

 Removal In Wastewater Treatment:
    Total removal:              55.20  percent
    Total biodegradation:        0.32  percent
    Total sludge adsorption:    35.86  percent
    Total to Air:               19.02  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.0575          0.35         1000       
   Water     16.1            360          1000       
   Soil      80.6            720          1000       
   Sediment  3.24            3.24e+003    0          
     Persistence Time: 417 hr