CAS Number: 166432-52-6
SMILES : CCCCCC#CC=CC=C
CHEM   : (3E)-undeca-1,3-dien-5-yne
MOL FOR: C11 H16 
MOL WT : 148.25
------------------------------ 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) =  4.68
 
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
    Boiling Pt (deg C):  204.87  (Adapted Stein & Brown method)
    Melting Pt (deg C):  22.90  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.41  (Mean VP of Antoine & Grain methods)
    VP (Pa, 25 deg C) :  54.7  (Mean VP of Antoine & Grain methods)
 
 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  2.274
       log Kow used: 4.68 (estimated)
       no-melting pt equation used
 
 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  6.4911 mg/L
 
 ECOSAR Class Program (ECOSAR v1.00):
    Class(es) found:
       Neutral Organics
 
 Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
   Bond Method :   5.07E-002  atm-m3/mole  (5.14E+003 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:  3.517E-002 atm-m3/mole  (3.564E+003 Pa-m3/mole)
      VP:   0.41 mm Hg (source: MPBPVP)
      WS:   2.27 mg/L (source: WSKOWWIN)
 
 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.68  (KowWin est)
  Log Kaw used:  0.317  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  4.363
      Log Koa (experimental database):  None
 
 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7854
   Biowin2 (Non-Linear Model)     :   0.9398
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.1699  (weeks       )
   Biowin4 (Primary Survey Model) :   3.9029  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5001
   Biowin6 (MITI Non-Linear Model):   0.5314
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1751
 Ready Biodegradability Prediction:   YES
 
 Hydrocarbon Biodegradation (BioHCwin v1.01):
     LOG BioHC Half-Life (days) :   0.6253
     BioHC Half-Life (days)     :   4.2198
 
 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  50.4 Pa (0.378 mm Hg)
  Log Koa (Koawin est  ): 4.363
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.95E-008 
       Octanol/air (Koa) model:  5.66E-009 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  2.15E-006 
       Mackay model           :  4.76E-006 
       Octanol/air (Koa) model:  4.53E-007 
 
 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 164.7410 E-12 cm3/molecule-sec
      Half-Life =     0.065 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.779 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.813000 E-17 cm3/molecule-sec
      Half-Life =     1.410 Days (at 7E11 mol/cm3)
      Half-Life =     33.830 Hrs
   Fraction sorbed to airborne particulates (phi):
      3.46E-006 (Junge-Pankow, Mackay avg)
      4.53E-007 (Koa method)
    Note: the sorbed fraction may be resistant to atmospheric oxidation
 
 Soil Adsorption Coefficient (KOCWIN v2.00):
      Koc    :  2644  L/kg (MCI method)
      Log Koc:  3.422       (MCI method)
      Koc    :  1.152E+004  L/kg (Kow method)
      Log Koc:  4.061       (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 = 2.753 (BCF = 565.8 L/kg wet-wt)
   Log Biotransformation Half-life (HL) = 0.3903 days (HL = 2.457 days)
   Log BCF Arnot-Gobas method (upper trophic) = 2.924 (BCF = 839.3)
   Log BAF Arnot-Gobas method (upper trophic) = 2.930 (BAF = 851.5)
       log Kow used: 4.68 (estimated)
 
 Volatilization from Water:
    Henry LC:  0.0507 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      1.257  hours
    Half-Life from Model Lake :      115.8  hours   (4.825 days)
 
 Removal In Wastewater Treatment (recommended maximum 95%):
    Total removal:              96.71  percent
    Total biodegradation:        0.16  percent
    Total sludge adsorption:    41.62  percent
    Total to Air:               54.93  percent
      (using 10000 hr Bio P,A,S)
 
 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       1.06            1.49         1000       
   Water     41.6            360          1000       
   Soil      53.8            720          1000       
   Sediment  3.51            3.24e+003    0          
     Persistence Time: 148 hr