2,2-Dimethyldecane C12H26 structure

Flashcard maker : Lily Taylor

Molecular Formula C12H26
Average mass 170.335 Da
Density 0.8±0.1 g/cm3
Boiling Point 200.1±7.0 °C at 760 mmHg
Flash Point 70.1±11.7 °C
Molar Refractivity 57.6±0.3 cm3
Polarizability 22.8±0.5 10-24cm3
Surface Tension 24.6±3.0 dyne/cm
Molar Volume 226.7±3.0 cm3
  • Experimental data
  • Predicted – ACD/Labs
  • Predicted – EPISuite
  • Predicted – ChemAxon
  • Gas Chromatography
    • Retention Index (Kovats):

      1130 (estimated with error: 39) NIST Spectra mainlib_60943
    • Retention Index (Normal Alkane):

      1114 (Program type: Isothermal; Col… (show more) umn class: Semi-standard non-polar; Column length: 2 m; Column type: Capillary; Start T: 40-190 C; CAS no: 17302373; Active phase: Apiezon L; Data type: Normal alkane RI; Authors: Mann, G.; Muhlstadt, M.; Braband, J.; Doring, E., Konformation und physikalische daten von alkanen und cyclanen. II. Einfach und zweifach verzweigte alkane, Tetrahedron, 23(8), 1967, 3393-3401.) NIST Spectra nist ri
    • Retention Index (Linear):

      1113 (Program type: Ramp; Column cl… (show more) ass: Standard non-polar; Column diameter: 0.25 mm; Column length: 100 m; Column type: Capillary; Heat rate: 1 K/min; Start T: 30 C; End T: 220 C; CAS no: 17302373; Active phase: Petrocol DH; Carrier gas: He; Phase thickness: 0.5 um; Data type: Linear RI; Authors: White, C.M.; Hackett, J.; Anderson, R.R.; Kail, S.; Spock, P.S., Linear temperature programmed retention indices of gasoline range hydrocarbons and chlorinated hydrocarbons on cross-linked polydimethylsiloxane, J. Hi. Res. Chromatogr., 15, 1992, 105-120.) NIST Spectra nist ri
      1118 (Program type: Ramp; Column cl… (show more) ass: Standard non-polar; Column diameter: 0.25 mm; Column length: 108 m; Column type: Capillary; Heat rate: 1 K/min; Start T: 35 C; End T: 200 C; CAS no: 17302373; Active phase: OV-101; Phase thickness: 0.2 um; Data type: Linear RI; Authors: Hayes, P.C., Jr.; Pitzer, E.W., Kovats indices as a tool in characterizing hydrocarbon fuels in temperature programmed glass capillary gas chromatography. Part 1. Qualitative identification, Inhouse rpt. for Air Force Wright Aeronautical Labs., Air Force Wright Aeronautical Labs., Wright-Patterson AFB, Ohio, 1981, 75.) NIST Spectra nist ri

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

Density: 0.8±0.1 g/cm3
Boiling Point: 200.1±7.0 °C at 760 mmHg
Vapour Pressure: 0.5±0.2 mmHg at 25°C
Enthalpy of Vaporization: 41.8±0.8 kJ/mol
Flash Point: 70.1±11.7 °C
Index of Refraction: 1.422
Molar Refractivity: 57.6±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 1
ACD/LogP: 6.77
ACD/LogD (pH 5.5): 6.19
ACD/BCF (pH 5.5): 29820.86
ACD/KOC (pH 5.5): 55519.59
ACD/LogD (pH 7.4): 6.19
ACD/BCF (pH 7.4): 29820.86
ACD/KOC (pH 7.4): 55519.59
Polar Surface Area: 0 Å2
Polarizability: 22.8±0.5 10-24cm3
Surface Tension: 24.6±3.0 dyne/cm
Molar Volume: 226.7±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) = 6.12

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 185.62 (Adapted Stein & Brown method)
 Melting Pt (deg C): -25.51 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 1.02 (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
 Water Solubility at 25 deg C (mg/L): 0.1049
 log Kow used: 6.12 (estimated)
 no-melting pt equation used

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 0.022786 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 9.35E+000 atm-m3/mole
 Group Method: 1.62E+001 atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]: 2.179E+000 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 6.12 (KowWin est)
 Log Kaw used: 2.582 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 3.538
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 0.5910
 Biowin2 (Non-Linear Model) : 0.6705
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 2.9090 (weeks )
 Biowin4 (Primary Survey Model) : 3.7176 (days-weeks )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.6205
 Biowin6 (MITI Non-Linear Model): 0.7486
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): 0.0478
 Ready Biodegradability Prediction: YES

 Hydrocarbon Biodegradation (BioHCwin v1.01):
 LOG BioHC Half-Life (days) : 1.2416
 BioHC Half-Life (days) : 17.4405

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
 Vapor pressure (liquid/subcooled): 124 Pa (0.931 mm Hg)
 Log Koa (Koawin est ): 3.538
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 2.42E-008 
 Octanol/air (Koa) model: 8.47E-010 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 8.73E-007 
 Mackay model : 1.93E-006 
 Octanol/air (Koa) model: 6.78E-008 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 10.2962 E-12 cm3/molecule-sec
 Half-Life = 1.039 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 12.466 Hrs
 Ozone Reaction:
 No Ozone Reaction Estimation
 Fraction sorbed to airborne particulates (phi): 1.4E-006 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 3804
 Log Koc: 3.580 

 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 = 2.515 (BCF = 327.4)
 log Kow used: 6.12 (estimated)

 Volatilization from Water:
 Henry LC: 9.35 atm-m3/mole (estimated by Bond SAR Method)
 Half-Life from Model River: 1.332 hours
 Half-Life from Model Lake : 124 hours (5.165 days)

 Removal In Wastewater Treatment (recommended maximum 95%):
 Total removal: 99.94 percent
 Total biodegradation: 0.18 percent
 Total sludge adsorption: 59.03 percent
 Total to Air: 40.74 percent
 (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
 Mass Amount Half-Life Emissions
 (percent) (hr) (kg/hr)
 Air 2.84 24.9 1000 
 Water 8.74 360 1000 
 Soil 14.1 720 1000 
 Sediment 74.4 3.24e+003 0 
 Persistence Time: 611 hr




 

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