2,3-Dimethyldecane C12H26 structure

C12H26 structure
Molecular Formula C12H26
Average mass 170.335 Da
Density 0.7±0.1 g/cm3
Boiling Point 208.0±7.0 °C at 760 mmHg
Flash Point 139.2±7.9 °C
Molar Refractivity 57.6±0.3 cm3
Polarizability 22.8±0.5 10-24cm3
Surface Tension 24.2±3.0 dyne/cm
Molar Volume 227.4±3.0 cm3
  • Miscellaneous
  • Gas Chromatography
    • Retention Index (Kovats):

      1086 (estimated with error: 39) NIST Spectra mainlib_113027
    • Retention Index (Linear):

      1155 (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: 17312446; 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
      1158 (Program type: Ramp; Column cl… (show more) ass: Standard non-polar; Column type: Capillary; Heat rate: 5 K/min; Start T: 40 C; End T: 300 C; CAS no: 17312446; Active phase: Cross-Linked Methylsilicone; Data type: Linear RI; Authors: Khorasheh, F.; Gray, M.R.; Selucky, M.L., Correlation for Kovats retention index of C9-C26 monoalkyl and polymethyl alkanes and alkenes, J. Chromatogr., 481, 1989, 1-16.) NIST Spectra nist ri

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

Density: 0.7±0.1 g/cm3
Boiling Point: 208.0±7.0 °C at 760 mmHg
Vapour Pressure: 0.3±0.2 mmHg at 25°C
Enthalpy of Vaporization: 42.6±0.8 kJ/mol
Flash Point: 139.2±7.9 °C
Index of Refraction: 1.420
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: 6.76
ACD/LogD (pH 5.5): 6.01
ACD/BCF (pH 5.5): 21716.42
ACD/KOC (pH 5.5): 44244.50
ACD/LogD (pH 7.4): 6.01
ACD/BCF (pH 7.4): 21716.42
ACD/KOC (pH 7.4): 44244.50
Polar Surface Area: 0 Å2
Polarizability: 22.8±0.5 10-24cm3
Surface Tension: 24.2±3.0 dyne/cm
Molar Volume: 227.4±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) = 6.09

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 181.36 (Adapted Stein & Brown method)
 Melting Pt (deg C): -42.96 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 1.24 (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
 Water Solubility at 25 deg C (mg/L): 0.1126
 log Kow used: 6.09 (estimated)
 no-melting pt equation used

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 0.026002 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: 1.94E+001 atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]: 2.468E+000 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 6.09 (KowWin est)
 Log Kaw used: 2.582 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 3.508
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 0.7749
 Biowin2 (Non-Linear Model) : 0.9194
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 3.1211 (weeks )
 Biowin4 (Primary Survey Model) : 3.8710 (days )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.4022
 Biowin6 (MITI Non-Linear Model): 0.5158
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): 0.0243
 Ready Biodegradability Prediction: NO

 Hydrocarbon Biodegradation (BioHCwin v1.01):
 LOG BioHC Half-Life (days) : 1.0826
 BioHC Half-Life (days) : 12.0952

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
 Vapor pressure (liquid/subcooled): 151 Pa (1.13 mm Hg)
 Log Koa (Koawin est ): 3.508
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 1.99E-008 
 Octanol/air (Koa) model: 7.91E-010 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 7.19E-007 
 Mackay model : 1.59E-006 
 Octanol/air (Koa) model: 6.33E-008 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 14.2044 E-12 cm3/molecule-sec
 Half-Life = 0.753 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 9.036 Hrs
 Ozone Reaction:
 No Ozone Reaction Estimation
 Fraction sorbed to airborne particulates (phi): 1.16E-006 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 4406
 Log Koc: 3.644 

 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 = 3.987 (BCF = 9715)
 log Kow used: 6.09 (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: 99.95 percent
 Total biodegradation: 0.18 percent
 Total sludge adsorption: 58.93 percent
 Total to Air: 40.83 percent
 (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
 Mass Amount Half-Life Emissions
 (percent) (hr) (kg/hr)
 Air 2.33 18.1 1000 
 Water 9.11 360 1000 
 Soil 13.9 720 1000 
 Sediment 74.7 3.24e+003 0 
 Persistence Time: 588 hr




 

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