2-methyldecalin C11H20 structure

C11H20 structure
Molecular Formula C11H20
Average mass 152.277 Da
Density 0.9±0.1 g/cm3
Boiling Point 204.6±7.0 °C at 760 mmHg
Flash Point 64.1±11.7 °C
Molar Refractivity 48.9±0.3 cm3
Polarizability 19.4±0.5 10-24cm3
Surface Tension 27.5±3.0 dyne/cm
Molar Volume 178.4±3.0 cm3
  • Gas Chromatography
    • Retention Index (Kovats):

      1162 (estimated with error: 39) NIST Spectra mainlib_152473, mainlib_4796, mainlib_155856, replib_34621, replib_4795, replib_34622
      1159 (Program type: Isothermal; Col… (show more) umn class: Standard non-polar; Column length: 2.4 m; Column type: Packed; Start T: 120 C; CAS no: 2958761; Active phase: OV-101; Carrier gas: He; Substrate: Chromaton W AW; Data type: Kovats RI; Authors: Litvinenko, G.S.; Isakova, L.A.; Rubanyk, N.N., Quantitative correlation between structure of stereoisomeric saturated cyclic compounds and gas-chromatographic retention indices. I. Methysubstituted, Izv. AN Kaz. SSR, Ser. Khim., , 1988, 54-66, In original 54-66.) NIST Spectra nist ri
      1122 (Program type: Isothermal; Col… (show more) umn class: Standard non-polar; Column diameter: 0.5 mm; Column length: 100 m; Column type: Capillary; Start T: 110 C; CAS no: 2958761; Active phase: SE-30; Data type: Kovats RI; Authors: Bredael, P., Retention indices of hydrocarbons on SE-30, J. Hi. Res. Chromatogr. & Chromatogr. Comm., 5, 1982, 325-328.) NIST Spectra nist ri
      1133 (Program type: Isothermal; Col… (show more) umn class: Standard non-polar; Column diameter: 0.5 mm; Column length: 100 m; Column type: Capillary; Start T: 130 C; CAS no: 2958761; Active phase: SE-30; Data type: Kovats RI; Authors: Bredael, P., Retention indices of hydrocarbons on SE-30, J. Hi. Res. Chromatogr. & Chromatogr. Comm., 5, 1982, 325-328.) NIST Spectra nist ri
      1145 (Program type: Isothermal; Col… (show more) umn class: Standard non-polar; Column diameter: 0.5 mm; Column length: 100 m; Column type: Capillary; Start T: 150 C; CAS no: 2958761; Active phase: SE-30; Data type: Kovats RI; Authors: Bredael, P., Retention indices of hydrocarbons on SE-30, J. Hi. Res. Chromatogr. & Chromatogr. Comm., 5, 1982, 325-328.) NIST Spectra nist ri
      1142 (Program type: Isothermal; Col… (show more) umn class: Standard non-polar; Column diameter: 0.5 mm; Column length: 100 m; Column type: Capillary; Start T: 110 C; CAS no: 2958761; Active phase: SE-30; Data type: Kovats RI; Authors: Bredael, P., Retention indices of hydrocarbons on SE-30, J. Hi. Res. Chromatogr. & Chromatogr. Comm., 5, 1982, 325-328.) NIST Spectra nist ri
      1153 (Program type: Isothermal; Col… (show more) umn class: Standard non-polar; Column diameter: 0.5 mm; Column length: 100 m; Column type: Capillary; Start T: 130 C; CAS no: 2958761; Active phase: SE-30; Data type: Kovats RI; Authors: Bredael, P., Retention indices of hydrocarbons on SE-30, J. Hi. Res. Chromatogr. & Chromatogr. Comm., 5, 1982, 325-328.) NIST Spectra nist ri
      1166 (Program type: Isothermal; Col… (show more) umn class: Standard non-polar; Column diameter: 0.5 mm; Column length: 100 m; Column type: Capillary; Start T: 150 C; CAS no: 2958761; Active phase: SE-30; Data type: Kovats RI; Authors: Bredael, P., Retention indices of hydrocarbons on SE-30, J. Hi. Res. Chromatogr. & Chromatogr. Comm., 5, 1982, 325-328.) NIST Spectra nist ri
      1154 (Program type: Isothermal; Col… (show more) umn class: Standard non-polar; Column diameter: 0.5 mm; Column length: 100 m; Column type: Capillary; Start T: 110 C; CAS no: 2958761; Active phase: SE-30; Data type: Kovats RI; Authors: Bredael, P., Retention indices of hydrocarbons on SE-30, J. Hi. Res. Chromatogr. & Chromatogr. Comm., 5, 1982, 325-328.) NIST Spectra nist ri
      1167 (Program type: Isothermal; Col… (show more) umn class: Standard non-polar; Column diameter: 0.5 mm; Column length: 100 m; Column type: Capillary; Start T: 130 C; CAS no: 2958761; Active phase: SE-30; Data type: Kovats RI; Authors: Bredael, P., Retention indices of hydrocarbons on SE-30, J. Hi. Res. Chromatogr. & Chromatogr. Comm., 5, 1982, 325-328.) NIST Spectra nist ri
      1180 (Program type: Isothermal; Col… (show more) umn class: Standard non-polar; Column diameter: 0.5 mm; Column length: 100 m; Column type: Capillary; Start T: 150 C; CAS no: 2958761; Active phase: SE-30; Data type: Kovats RI; Authors: Bredael, P., Retention indices of hydrocarbons on SE-30, J. Hi. Res. Chromatogr. & Chromatogr. Comm., 5, 1982, 325-328.) NIST Spectra nist ri
      1160 (Program type: Isothermal; Col… (show more) umn class: Standard non-polar; Column diameter: 0.5 mm; Column length: 100 m; Column type: Capillary; Start T: 110 C; CAS no: 2958761; Active phase: SE-30; Data type: Kovats RI; Authors: Bredael, P., Retention indices of hydrocarbons on SE-30, J. Hi. Res. Chromatogr. & Chromatogr. Comm., 5, 1982, 325-328.) NIST Spectra nist ri
      1173 (Program type: Isothermal; Col… (show more) umn class: Standard non-polar; Column diameter: 0.5 mm; Column length: 100 m; Column type: Capillary; Start T: 130 C; CAS no: 2958761; Active phase: SE-30; Data type: Kovats RI; Authors: Bredael, P., Retention indices of hydrocarbons on SE-30, J. Hi. Res. Chromatogr. & Chromatogr. Comm., 5, 1982, 325-328.) NIST Spectra nist ri
      1186 (Program type: Isothermal; Col… (show more) umn class: Standard non-polar; Column diameter: 0.5 mm; Column length: 100 m; Column type: Capillary; Start T: 150 C; CAS no: 2958761; Active phase: SE-30; Data type: Kovats RI; Authors: Bredael, P., Retention indices of hydrocarbons on SE-30, J. Hi. Res. Chromatogr. & Chromatogr. Comm., 5, 1982, 325-328.) NIST Spectra nist ri
      1115 (Program type: Ramp; Column cl… (show more) ass: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Heat rate: 12 K/min; Start T: 0 C; End T: 250 C; Start time: 12 min; CAS no: 2958761; Active phase: SE-54; Carrier gas: He; Phase thickness: 0.25 um; Data type: Kovats RI; Authors: Rembold, H.; Wallner, P.; Nitz, S.; Kollmannsberger, H.; Drawert, F., Volatile components of chickpea (Cicer arietinum L.) seed, J. Agric. Food Chem., 37(3), 1989, 659-662.) NIST Spectra nist ri
    • Retention Index (Normal Alkane):

      1129.2 (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: 2958761; 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
    • Retention Index (Linear):

      1146 (Program type: Complex; Column… (show more) class: Semi-standard non-polar; Column diameter: 0.32 mm; Column length: 30 m; Column type: Capillary; Description: 50C=> 5C/min =>200C =>8C/min =>260C(5min); CAS no: 2958761; Active phase: DB-5MS; Carrier gas: He; Phase thickness: 0.5 um; Data type: Linear RI; Authors: Selli, S.; Rannou, C.; Prost, C.; Robin, J.; Serot, T., Characterization of Aroma-Active Compounds in Rainbow Trout (Oncorhynchus mykiss) Eliciting an Off-Odor, J. Agric. Food Chem., 54, 2006, 9496-9502.) NIST Spectra nist ri

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

Density: 0.9±0.1 g/cm3
Boiling Point: 204.6±7.0 °C at 760 mmHg
Vapour Pressure: 0.4±0.2 mmHg at 25°C
Enthalpy of Vaporization: 42.3±0.8 kJ/mol
Flash Point: 64.1±11.7 °C
Index of Refraction: 1.460
Molar Refractivity: 48.9±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 1
ACD/LogP: 5.42
ACD/LogD (pH 5.5): 4.98
ACD/BCF (pH 5.5): 3602.65
ACD/KOC (pH 5.5): 12229.94
ACD/LogD (pH 7.4): 4.98
ACD/BCF (pH 7.4): 3602.65
ACD/KOC (pH 7.4): 12229.94
Polar Surface Area: 0 Å2
Polarizability: 19.4±0.5 10-24cm3
Surface Tension: 27.5±3.0 dyne/cm
Molar Volume: 178.4±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) = 4.61

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 194.10 (Adapted Stein & Brown method)
 Melting Pt (deg C): -21.10 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 0.684 (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
 Water Solubility at 25 deg C (mg/L): 2.47
 log Kow used: 4.61 (estimated)
 no-melting pt equation used

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 0.51038 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 4.64E-001 atm-m3/mole
 Group Method: 2.18E-001 atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]: 5.549E-002 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 4.61 (KowWin est)
 Log Kaw used: 1.278 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 3.332
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 0.6750
 Biowin2 (Non-Linear Model) : 0.6998
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 2.8626 (weeks )
 Biowin4 (Primary Survey Model) : 3.6280 (days-weeks )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.4349
 Biowin6 (MITI Non-Linear Model): 0.3581
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): 0.0348
 Ready Biodegradability Prediction: NO

 Hydrocarbon Biodegradation (BioHCwin v1.01):
 LOG BioHC Half-Life (days) : 1.6776
 BioHC Half-Life (days) : 47.5993

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
 Vapor pressure (liquid/subcooled): 83.6 Pa (0.627 mm Hg)
 Log Koa (Koawin est ): 3.332
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 3.59E-008 
 Octanol/air (Koa) model: 5.27E-010 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 1.3E-006 
 Mackay model : 2.87E-006 
 Octanol/air (Koa) model: 4.22E-008 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 20.2138 E-12 cm3/molecule-sec
 Half-Life = 0.529 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 6.350 Hrs
 Ozone Reaction:
 No Ozone Reaction Estimation
 Fraction sorbed to airborne particulates (phi): 2.08E-006 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 2976
 Log Koc: 3.474 

 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 = 2.853 (BCF = 712.5)
 log Kow used: 4.61 (estimated)

 Volatilization from Water:
 Henry LC: 0.464 atm-m3/mole (estimated by Bond SAR Method)
 Half-Life from Model River: 1.261 hours
 Half-Life from Model Lake : 117.2 hours (4.884 days)

 Removal In Wastewater Treatment (recommended maximum 95%):
 Total removal: 99.60 percent
 Total biodegradation: 0.12 percent
 Total sludge adsorption: 37.29 percent
 Total to Air: 62.19 percent
 (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
 Mass Amount Half-Life Emissions
 (percent) (hr) (kg/hr)
 Air 7.26 12.7 1000 
 Water 37.7 360 1000 
 Soil 36.6 720 1000 
 Sediment 18.4 3.24e+003 0 
 Persistence Time: 162 hr




 

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