4,5-Dimethylnonane C11H24 structure

C11H24 structure
Molecular Formula C11H24
Average mass 156.308 Da
Density 0.7±0.1 g/cm3
Boiling Point 184.0±7.0 °C at 760 mmHg
Flash Point 111.0±7.9 °C
Molar Refractivity 52.9±0.3 cm3
Polarizability 21.0±0.5 10-24cm3
Surface Tension 23.6±3.0 dyne/cm
Molar Volume 210.9±3.0 cm3
  • Gas Chromatography
    • Retention Index (Kovats):

      986 (estimated with error: 39) NIST Spectra mainlib_5259
      1035 (Program type: Isothermal; Col… (show more) umn class: Semi-standard non-polar; Column type: Capillary; Start T: 100 C; CAS no: 17302237; Active phase: Apiezon L; Data type: Kovats RI; Authors: Rappoport, S.; Gaumann, T., 114. L’indice de retention des alcanes isomeres en chromatographie en phase gazeuse, Helv. Chim. Acta, 56(3), 1973, 1145-1158.) NIST Spectra nist ri
    • Retention Index (Normal Alkane):

      1056.3 (Program type: Complex; Column… (show more) class: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Description: 40C(5min) =;4C/min =; 230C(20min)=; 5C/min =; 280C (5min); CAS no: 17302237; Active phase: SE-54; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Gao, H.; Zhao, T.; Kong, Q.; Chen, X.; Hu, Z., Analysis of unknown organic pollutants in sewage by solid-phase extraction combined with gas chromatography-mass spectrometry, J. Chromatogr. Sci., 42, 2004, 91-99.) 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: 184.0±7.0 °C at 760 mmHg
Vapour Pressure: 1.0±0.2 mmHg at 25°C
Enthalpy of Vaporization: 40.3±0.8 kJ/mol
Flash Point: 111.0±7.9 °C
Index of Refraction: 1.416
Molar Refractivity: 52.9±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 1
ACD/LogP: 6.23
ACD/LogD (pH 5.5): 5.21
ACD/BCF (pH 5.5): 5377.50
ACD/KOC (pH 5.5): 16290.77
ACD/LogD (pH 7.4): 5.21
ACD/BCF (pH 7.4): 5377.50
ACD/KOC (pH 7.4): 16290.77
Polar Surface Area: 0 Å2
Polarizability: 21.0±0.5 10-24cm3
Surface Tension: 23.6±3.0 dyne/cm
Molar Volume: 210.9±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) = 5.60

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 160.17 (Adapted Stein & Brown method)
 Melting Pt (deg C): -54.78 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 3.26 (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
 Water Solubility at 25 deg C (mg/L): 0.3433
 log Kow used: 5.60 (estimated)
 no-melting pt equation used

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 0.082168 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 7.04E+000 atm-m3/mole
 Group Method: 1.38E+001 atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]: 1.953E+000 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 5.60 (KowWin est)
 Log Kaw used: 2.459 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 3.141
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 0.7816
 Biowin2 (Non-Linear Model) : 0.9329
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 3.1521 (weeks )
 Biowin4 (Primary Survey Model) : 3.8913 (days )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.3945
 Biowin6 (MITI Non-Linear Model): 0.5097
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): -0.0017
 Ready Biodegradability Prediction: NO

 Hydrocarbon Biodegradation (BioHCwin v1.01):
 LOG BioHC Half-Life (days) : 1.0162
 BioHC Half-Life (days) : 10.3803

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
 Vapor pressure (liquid/subcooled): 399 Pa (2.99 mm Hg)
 Log Koa (Koawin est ): 3.141
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 7.53E-009 
 Octanol/air (Koa) model: 3.4E-010 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 2.72E-007 
 Mackay model : 6.02E-007 
 Octanol/air (Koa) model: 2.72E-008 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 13.0760 E-12 cm3/molecule-sec
 Half-Life = 0.818 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 9.816 Hrs
 Ozone Reaction:
 No Ozone Reaction Estimation
 Fraction sorbed to airborne particulates (phi): 4.37E-007 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 2503
 Log Koc: 3.398 

 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 = 3.609 (BCF = 4067)
 log Kow used: 5.60 (estimated)

 Volatilization from Water:
 Henry LC: 7.04 atm-m3/mole (estimated by Bond SAR Method)
 Half-Life from Model River: 1.276 hours
 Half-Life from Model Lake : 118.8 hours (4.948 days)

 Removal In Wastewater Treatment (recommended maximum 95%):
 Total removal: 99.96 percent
 Total biodegradation: 0.17 percent
 Total sludge adsorption: 56.44 percent
 Total to Air: 43.35 percent
 (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
 Mass Amount Half-Life Emissions
 (percent) (hr) (kg/hr)
 Air 4.89 19.6 1000 
 Water 17.2 360 1000 
 Soil 12.2 720 1000 
 Sediment 65.7 3.24e+003 0 
 Persistence Time: 334 hr




 

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