CAS Num: 000111-12-6
SMILES : O=C(OC)C#CCCCCC
CHEM   : 2-Octynoic acid, methyl ester
MOL FOR: C9 H14 O2 
MOL WT : 154.21
------------------------------ EPI SUMMARY (v4.00) --------------------------
 Physical Property Inputs:
    Water Solubility (mg/L):   ------
    Vapor Pressure (mm Hg) :   ------
    Henry LC (atm-m3/mole) :   ------
    Log Kow (octanol-water):   ------
    Boiling Point (deg C)  :   ------
    Melting Point (deg C)  :   ------

 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  2.60

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.43):
    Boiling Pt (deg C):  205.31  (Adapted Stein & Brown method)
    Melting Pt (deg C):  26.30  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.138  (Modified Grain method)
    VP (Pa, 25 deg C) :  18.4  (Modified Grain method)
    BP  (exp database):  217-220 deg C
    Subcooled liquid VP: 0.142 mm Hg (25 deg C, Mod-Grain method)
                       : 18.9 Pa (25 deg C, Mod-Grain method)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  433.9
       log Kow used: 2.60 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  453.53 mg/L

 ECOSAR Class Program (ECOSAR v1.00):
    Class(es) found:
       Esters

 Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
   Bond Method :   1.01E-004  atm-m3/mole  (1.02E+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:  6.453E-005 atm-m3/mole  (6.539E+000 Pa-m3/mole)
      VP:   0.138 mm Hg (source: MPBPVP)
      WS:   434 mg/L (source: WSKOWWIN)

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.60  (KowWin est)
  Log Kaw used:  -2.384  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  4.984
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9567
   Biowin2 (Non-Linear Model)     :   0.9988
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.2969  (days-weeks  )
   Biowin4 (Primary Survey Model) :   4.1233  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7956
   Biowin6 (MITI Non-Linear Model):   0.9069
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.6350
 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):  18.9 Pa (0.142 mm Hg)
  Log Koa (Koawin est  ): 4.984
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.58E-007 
       Octanol/air (Koa) model:  2.37E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  5.72E-006 
       Mackay model           :  1.27E-005 
       Octanol/air (Koa) model:  1.89E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  14.9586 E-12 cm3/molecule-sec
      Half-Life =     0.715 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     8.580 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.003000 E-17 cm3/molecule-sec
      Half-Life =   382.000 Days (at 7E11 mol/cm3)
   Fraction sorbed to airborne particulates (phi):
      9.2E-006 (Junge-Pankow, Mackay avg)
      1.89E-006 (Koa method)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (KOCWIN v2.00):
      Koc    :  117.5  L/kg (MCI method)
      Log Koc:  2.070       (MCI method)
      Koc    :  198.4  L/kg (Kow method)
      Log Koc:  2.298       (Kow method)

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:
  Total Kb for pH > 8 at 25 deg C :  5.042E-001  L/mol-sec
  Kb Half-Life at pH 8:      15.910  days   
  Kb Half-Life at pH 7:     159.104  days   
    (Total Kb applies only to esters, carbmates, alkyl halides)

 Bioaccumulation Estimates (BCFBAF v3.00):
   Log BCF from regression-based method = 1.385 (BCF = 24.28 L/kg wet-wt)
   Log Biotransformation Half-life (HL) = -1.2716 days (HL = 0.05351 days)
   Log BCF Arnot-Gobas method (upper trophic) = 1.138 (BCF = 13.75)
   Log BAF Arnot-Gobas method (upper trophic) = 1.138 (BAF = 13.75)
       log Kow used: 2.60 (estimated)

 Volatilization from Water:
    Henry LC:  0.000101 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      8.466  hours
    Half-Life from Model Lake :      196.5  hours   (8.187 days)

 Removal In Wastewater Treatment:
    Total removal:               8.15  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     3.20  percent
    Total to Air:                4.85  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       3.18            17.1         1000       
   Water     27.3            208          1000       
   Soil      69.4            416          1000       
   Sediment  0.151           1.87e+003    0          
     Persistence Time: 254 hr