(1,2-¹³C₂)Octanoic acid

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) =  3.03
    Log Kow (Exper. database match) =  3.05
       Exper. Ref:  Hansch,C et al. (1995)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  245.06  (Adapted Stein & Brown method)
    Melting Pt (deg C):  48.39  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0488  (Mean VP of Antoine & Grain methods)
    MP  (exp database):  16.3 deg C
    BP  (exp database):  239 deg C
    VP  (exp database):  3.71E-03 mm Hg at 25 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  495.9
       log Kow used: 3.05 (expkow database)
       no-melting pt equation used
     Water Sol (Exper. database match) =  789 mg/L (30 deg C)
        Exper. Ref:  YALKOWSKY,SH & DANNENFELSER,RM (1992)

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1110.8 mg/L
    Wat Sol (Exper. database match) =  789.00
       Exper. Ref:  YALKOWSKY,SH & DANNENFELSER,RM (1992)

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.00E-006  atm-m3/mole
   Group Method:   2.34E-006  atm-m3/mole
   Exper Database: 8.92E-07  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.867E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.05  (exp database)
  Log Kaw used:  -4.438  (exp database)
      Log Koa (KOAWIN v1.10 estimate):  7.488
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8600
   Biowin2 (Non-Linear Model)     :   0.9692
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.5434  (days-weeks  )
   Biowin4 (Primary Survey Model) :   4.2943  (hours-days  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7612
   Biowin6 (MITI Non-Linear Model):   0.8903
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.7815
 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):  0.495 Pa (0.00371 mm Hg)
  Log Koa (Koawin est  ): 7.488
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  6.06E-006 
       Octanol/air (Koa) model:  7.55E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000219 
       Mackay model           :  0.000485 
       Octanol/air (Koa) model:  0.000604 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   8.3499 E-12 cm3/molecule-sec
      Half-Life =     1.281 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    15.372 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.000352 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  25.62
      Log Koc:  1.409 

 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 = 0.500 (BCF = 3.162)
       log Kow used: 3.05 (expkow database)

 Volatilization from Water:
    Henry LC:  8.92E-007 atm-m3/mole  (Henry experimental database)
    Half-Life from Model River:      789.5  hours   (32.89 days)
    Half-Life from Model Lake :       8713  hours   (363 days)

 Removal In Wastewater Treatment:
    Total removal:               6.18  percent
    Total biodegradation:        0.13  percent
    Total sludge adsorption:     6.01  percent
    Total to Air:                0.05  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       3.08            30.7         1000       
   Water     26.3            208          1000       
   Soil      70.2            416          1000       
   Sediment  0.361           1.87e+003    0          
     Persistence Time: 302 hr