2,2-Dimethylhexanoic acid C8H16O2 structure – Flashcards

Flashcard maker : Patrick Marsh

C8H16O2 structure
Molecular Formula C8H16O2
Average mass 144.211 Da
Density 0.9±0.1 g/cm3
Boiling Point 227.7±8.0 °C at 760 mmHg
Flash Point 102.5±9.8 °C
Molar Refractivity 40.6±0.3 cm3
Polarizability 16.1±0.5 10-24cm3
Surface Tension 31.3±3.0 dyne/cm
Molar Volume 155.3±3.0 cm3
  • Experimental data
  • Predicted – ACD/Labs
  • Predicted – EPISuite
  • Predicted – ChemAxon
  • Predicted – Mcule
  • Experimental Physico-chemical Properties
    • Experimental Boiling Point:

      216-220 °C Alfa Aesar L14664
      216-220 °C SynQuest 75366, 2121-1-11
    • Experimental Gravity:

      0.913 g/mL Alfa Aesar L14664
      0.913 g/mL SynQuest 2121-1-11
    • Experimental Refraction Index:

      1.427 Alfa Aesar L14664
      1.427 SynQuest 75366, 2121-1-11
  • Miscellaneous
    • Safety:

      26-36/37/39-45 Alfa Aesar L14664
      34 Alfa Aesar L14664
      8 Alfa Aesar L14664
      CORROSIVE Alfa Aesar L14664
      Danger Alfa Aesar L14664
      H314 Alfa Aesar L14664
      P260-P303+P361+P353-P305+P351+P338-P301+P330+P331-P405-P501a Alfa Aesar L14664
  • Gas Chromatography
    • Retention Index (Kovats):

      1088 (estimated with error: 51) NIST Spectra mainlib_163772

Predicted data is generated using the ACD/Labs Percepta Platform – PhysChem Module

Density: 0.9±0.1 g/cm3
Boiling Point: 227.7±8.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 51.1±6.0 kJ/mol
Flash Point: 102.5±9.8 °C
Index of Refraction: 1.437
Molar Refractivity: 40.6±0.3 cm3
#H bond acceptors: 2
#H bond donors: 1
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 2.54
ACD/LogD (pH 5.5): 1.81
ACD/BCF (pH 5.5): 9.34
ACD/KOC (pH 5.5): 106.77
ACD/LogD (pH 7.4): 0.02
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.75
Polar Surface Area: 37 Å2
Polarizability: 16.1±0.5 10-24cm3
Surface Tension: 31.3±3.0 dyne/cm
Molar Volume: 155.3±3.0 cm3

Predicted data is generated using the US Environmental Protection Agency’s EPISuite™

 Log Octanol-Water Partition Coef (SRC):
 Log Kow (KOWWIN v1.67 estimate) = 2.92

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 226.88 (Adapted Stein & Brown method)
 Melting Pt (deg C): 35.80 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 0.069 (Modified Grain method)
 Subcooled liquid VP: 0.0863 mm Hg (25 deg C, Mod-Grain method)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
 Water Solubility at 25 deg C (mg/L): 637.5
 log Kow used: 2.92 (estimated)
 no-melting pt equation used

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 2733.9 mg/L

 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: Incomplete
 Henrys LC [VP/WSol estimate using EPI values]: 2.054E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 2.92 (KowWin est)
 Log Kaw used: -3.911 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 6.831
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 0.6761
 Biowin2 (Non-Linear Model) : 0.8487
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 3.3313 (days-weeks )
 Biowin4 (Primary Survey Model) : 4.1409 (days )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.6814
 Biowin6 (MITI Non-Linear Model): 0.7760
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): 0.2102
 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): 11.5 Pa (0.0863 mm Hg)
 Log Koa (Koawin est ): 6.831
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 2.61E-007 
 Octanol/air (Koa) model: 1.66E-006 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 9.42E-006 
 Mackay model : 2.09E-005 
 Octanol/air (Koa) model: 0.000133 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 4.9968 E-12 cm3/molecule-sec
 Half-Life = 2.141 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 25.687 Hrs
 Ozone Reaction:
 No Ozone Reaction Estimation
 Fraction sorbed to airborne particulates (phi): 1.51E-005 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 18.5
 Log Koc: 1.267 

 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: 2.92 (estimated)

 Volatilization from Water:
 Henry LC: 3E-006 atm-m3/mole (estimated by Bond SAR Method)
 Half-Life from Model River: 235.6 hours (9.817 days)
 Half-Life from Model Lake : 2671 hours (111.3 days)

 Removal In Wastewater Treatment:
 Total removal: 5.22 percent
 Total biodegradation: 0.12 percent
 Total sludge adsorption: 4.94 percent
 Total to Air: 0.16 percent
 (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
 Mass Amount Half-Life Emissions
 (percent) (hr) (kg/hr)
 Air 4.57 51.4 1000 
 Water 26.8 208 1000 
 Soil 68.3 416 1000 
 Sediment 0.298 1.87e+003 0 
 Persistence Time: 296 hr


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