CAS Number: 21852-80-2
SMILES : CCCCCCCC=CCC#CC#CC(C=C)O
CHEM   : (3R,9Z)-heptadeca-1,9-dien-4,6-diyn-3-ol
MOL FOR: C17 H24 O1 
MOL WT : 244.38
------------------------------ 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) =  5.90
 
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
    Boiling Pt (deg C):  351.83  (Adapted Stein & Brown method)
    Melting Pt (deg C):  125.29  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.63E-007  (Modified Grain method)
    VP (Pa, 25 deg C) :  6.17E-005  (Modified Grain method)
    Subcooled liquid VP: 4.62E-006 mm Hg (25 deg C, Mod-Grain method)
                       : 0.000617 Pa (25 deg C, Mod-Grain method)
 
 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  0.7481
       log Kow used: 5.90 (estimated)
       no-melting pt equation used
 
 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.60751 mg/L
 
 ECOSAR Class Program (ECOSAR v1.00):
    Class(es) found:
       Vinyl/Allyl Alcohols
       Propargyl Alcohol-hindered
 
 Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
   Bond Method :   4.62E-006  atm-m3/mole  (4.68E-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:  1.990E-007 atm-m3/mole  (2.016E-002 Pa-m3/mole)
      VP:   4.63E-007 mm Hg (source: MPBPVP)
      WS:   0.748 mg/L (source: WSKOWWIN)
 
 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.90  (KowWin est)
  Log Kaw used:  -3.724  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.624
      Log Koa (experimental database):  None
 
 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8984
   Biowin2 (Non-Linear Model)     :   0.9241
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.1174  (weeks       )
   Biowin4 (Primary Survey Model) :   3.8937  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4728
   Biowin6 (MITI Non-Linear Model):   0.3878
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2200
 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):  0.000616 Pa (4.62E-006 mm Hg)
  Log Koa (Koawin est  ): 9.624
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00487 
       Octanol/air (Koa) model:  0.00103 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.15 
       Mackay model           :  0.28 
       Octanol/air (Koa) model:  0.0763 
 
 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 168.8811 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant = 176.4811 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =    0.760 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =    0.727 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    14.205999 E-17 cm3/molecule-sec [Cis-]
      OVERALL Ozone Rate Constant =    21.206001 E-17 cm3/molecule-sec [Trans-]
      Half-Life =     1.936 Hrs (at 7E11 mol/cm3) [Cis-isomer]
      Half-Life =     1.297 Hrs (at 7E11 mol/cm3) [Trans-isomer]
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi):
      0.215 (Junge-Pankow, Mackay avg)
      0.0763 (Koa method)
    Note: the sorbed fraction may be resistant to atmospheric oxidation
 
 Soil Adsorption Coefficient (KOCWIN v2.00):
      Koc    :  7474  L/kg (MCI method)
      Log Koc:  3.874       (MCI method)
      Koc    :  5986  L/kg (Kow method)
      Log Koc:  3.777       (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 = 3.562 (BCF = 3645 L/kg wet-wt)
   Log Biotransformation Half-life (HL) = 0.3404 days (HL = 2.19 days)
   Log BCF Arnot-Gobas method (upper trophic) = 2.887 (BCF = 770.4)
   Log BAF Arnot-Gobas method (upper trophic) = 2.963 (BAF = 918.1)
       log Kow used: 5.90 (estimated)
 
 Volatilization from Water:
    Henry LC:  4.62E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      199.7  hours   (8.321 days)
    Half-Life from Model Lake :       2310  hours   (96.24 days)
 
 Removal In Wastewater Treatment:
    Total removal:              91.68  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    90.91  percent
    Total to Air:                0.01  percent
      (using 10000 hr Bio P,A,S)
 
 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.0845          0.851        1000       
   Water     22.9            360          1000       
   Soil      72              720          1000       
   Sediment  4.98            3.24e+003    0          
     Persistence Time: 483 hr