2,6,6-trimethyl-2-cyclohexenone C9H14O structure

C9H14O structure
Molecular Formula C9H14O
Average mass 138.207 Da
Density 0.9±0.1 g/cm3
Boiling Point 196.9±10.0 °C at 760 mmHg
Flash Point 75.7±9.8 °C
Molar Refractivity 41.4±0.3 cm3
Polarizability 16.4±0.5 10-24cm3
Surface Tension 26.5±3.0 dyne/cm
Molar Volume 152.6±3.0 cm3
  • Gas Chromatography
    • Retention Index (Kovats):

      1046 (Program type: Ramp; Column cl… (show more) ass: Standard non-polar; Column diameter: 0.28 mm; Column length: 70 m; Column type: Capillary; Heat rate: 2 K/min; Start T: 80 C; End T: 200 C; CAS no: 20013734; Active phase: OV-101; Carrier gas: N2; Data type: Kovats RI; Authors: Yamaguchi, K.; Shibamoto, T., Volatile constituents of green tea, Gyokuro (Camellia sinensis L. var Yabukita), J. Agric. Food Chem., 29, 1981, 366-370.) NIST Spectra nist ri
      1054 (Program type: Ramp; Column cl… (show more) ass: Standard non-polar; Column diameter: 0.28 mm; Column length: 70 m; Column type: Capillary; Heat rate: 2 K/min; Start T: 80 C; End T: 200 C; CAS no: 20013734; Active phase: OV-101; Carrier gas: N2; Data type: Kovats RI; Authors: Yamaguchi, K.; Shibamoto, T., Volatile constituents of green tea, Gyokuro (Camellia sinensis L. var Yabukita), J. Agric. Food Chem., 29, 1981, 366-370.) NIST Spectra nist ri
      1384 (Program type: Ramp; Column cl… (show more) ass: Standard polar; Column diameter: 0.28 mm; Column length: 70 m; Column type: Capillary; Heat rate: 2 K/min; Start T: 80 C; End T: 200 C; CAS no: 20013734; Active phase: Carbowax 20M; Carrier gas: N2; Data type: Kovats RI; Authors: Yamaguchi, K.; Shibamoto, T., Volatile constituents of green tea, Gyokuro (Camellia sinensis L. var Yabukita), J. Agric. Food Chem., 29, 1981, 366-370.) NIST Spectra nist ri
      1386 (Program type: Ramp; Column cl… (show more) ass: Standard polar; Column diameter: 0.28 mm; Column length: 70 m; Column type: Capillary; Heat rate: 2 K/min; Start T: 80 C; End T: 200 C; CAS no: 20013734; Active phase: Carbowax 20M; Carrier gas: N2; Data type: Kovats RI; Authors: Yamaguchi, K.; Shibamoto, T., Volatile constituents of green tea, Gyokuro (Camellia sinensis L. var Yabukita), J. Agric. Food Chem., 29, 1981, 366-370.) NIST Spectra nist ri
    • Retention Index (Normal Alkane):

      1049 (Program type: Ramp; Column cl… (show more) ass: Standard non-polar; Column diameter: 0.2 mm; Column length: 50 m; Column type: Capillary; Heat rate: 6 K/min; Start T: 40 C; End T: 250 C; Start time: 5 min; CAS no: 20013734; Active phase: PONA; Carrier gas: He; Phase thickness: 0.5 um; Data type: Normal alkane RI; Authors: Ramalho, P.S.; de Freitas, V.A.P.; Macedo, A.; Silva, G.; Silva, A.M.S., Volatile components of Cistus ladanifer leaves, Flavour Fragr. J., 14, 1999, 300-302.) NIST Spectra nist ri
      1040 (Program type: Ramp; Column cl… (show more) ass: Standard non-polar; Column diameter: 0.32 mm; Column length: 60 m; Column type: Capillary; CAS no: 20013734; Active phase: DB-1; Data type: Normal alkane RI; Authors: Buttery, R.G.; Teranishi, R.; Flath, R.A.; Ling, L.C., Identification of additional tomato paste volatiles, J. Agric. Food Chem., 38(3), 1990, 792-795., Program type: Ramp; Column cl… (show more) ass: Standard non-polar; Column length: 25 m; Column type: Capillary; CAS no: 20013734; Active phase: CP Sil 5 CB; Carrier gas: He; Phase thickness: 0.39 um; Data type: Normal alkane RI; Authors: Weyerstahl, P.; Marschall, H.; Weirauch, M.; Thefeld, K.; Surburg, H., Constituents of commercial Labdanum oil, Flavour Fragr. J., 13, 1998, 295-318.) NIST Spectra nist ri
      1032 (Program type: Ramp; Column cl… (show more) ass: Standard non-polar; Column diameter: 0.32 mm; Column length: 50 m; Column type: Capillary; Heat rate: 3 K/min; Start T: 50 C; End T: 250 C; CAS no: 20013734; Active phase: DB-1; Data type: Normal alkane RI; Authors: Habu, T.; Flath, R.A.; Mon, T.R.; Morton, J.F., Volatile components of Rooibos tea (Aspalathus linearis), J. Agric. Food Chem., 33(2), 1985, 249-254.) NIST Spectra nist ri
      1036 (Program type: Ramp; Column cl… (show more) ass: Standard non-polar; Column diameter: 0.32 mm; Column length: 50 m; Column type: Capillary; Heat rate: 3 K/min; Start T: 0 C; End T: 250 C; CAS no: 20013734; Active phase: DB-1; Data type: Normal alkane RI; Authors: Habu, T.; Flath, R.A.; Mon, T.R.; Morton, J.F., Volatile components of Rooibos tea (Aspalathus linearis), J. Agric. Food Chem., 33(2), 1985, 249-254.) NIST Spectra nist ri
      1057.1 (Program type: Ramp; Column cl… (show more) ass: Semi-standard non-polar; Column diameter: 0.32 mm; Column length: 60 m; Column type: Capillary; Heat rate: 2 K/min; Start T: 30 C; End T: 260 C; End time: 28 min; Start time: 2 min; CAS no: 20013734; Active phase: HP-5; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Leffingwell, J.C.; Alford, E.D., Volatile constituents of Perique tobacco, Electron. J. Environ. Agric. Food Chem., 4(2), 2005, 899-915.) NIST Spectra nist ri
      1424 (Program type: Complex; Column… (show more) class: Standard polar; Column diameter: 0.25 mm; Column length: 60 m; Column type: Capillary; Description: 50 C(5min) => 3C/min => 200C(4min) => 3C/min => 250C; CAS no: 20013734; Active phase: Supelcowax-10; Phase thickness: 1 um; Data type: Normal alkane RI; Authors: Ramalho, P.S.; de Freitas, V.A.P.; Macedo, A.; Silva, G.; Silva, A.M.S., Volatile components of Cistus ladanifer leaves, Flavour Fragr. J., 14, 1999, 300-302.) NIST Spectra nist ri
      1417 (Program type: Ramp; Column cl… (show more) ass: Standard polar; Column length: 60 m; Column type: Capillary; CAS no: 20013734; Active phase: DB-Wax; Carrier gas: N2; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Weyerstahl, P.; Marschall, H.; Weirauch, M.; Thefeld, K.; Surburg, H., Constituents of commercial Labdanum oil, Flavour Fragr. J., 13, 1998, 295-318.) NIST Spectra nist ri
      1376 (Program type: Ramp; Column cl… (show more) ass: Standard polar; Column diameter: 0.25 mm; Column length: 50 m; Column type: Capillary; Heat rate: 2 K/min; Start T: 60 C; End T: 180 C; Start time: 4 min; CAS no: 20013734; Active phase: Carbowax 20M; Carrier gas: He; Data type: Normal alkane RI; Authors: Kawakami, M.; Kobayashi, A., Volatitle constituents of greem mate and roasted mate, J. Agric. Food Chem., 39(7), 1991, 1275-1279., Program type: Ramp; Column cl… (show more) ass: Standard polar; Column diameter: 0.25 mm; Column length: 50 m; Column type: Capillary; Heat rate: 2 K/min; Start T: 60 C; End T: 180 C; Start time: 4 min; CAS no: 20013734; Active phase: Carbowax 20M; Carrier gas: He; Data type: Normal alkane RI; Authors: Kawakami, M.; Kobayashi, A.; Kator, K., Volatile constituents of Rooibos tea (Aspalathus linearis) as affected by extraction process, J. Agric. Food Chem., 41(4), 1993, 633-636.) NIST Spectra nist ri
      1400 (Program type: Ramp; Column cl… (show more) ass: Standard polar; Column diameter: 0.4 mm; Column length: 40 m; Column type: Capillary; Heat rate: 4 K/min; Start T: 50 C; End T: 170 C; Start time: 10 min; CAS no: 20013734; Active phase: Carbowax 20M; Data type: Normal alkane RI; Authors: Kanasawud, P.; Crouzet, J.C., Mechanism of formation of volatile compounds by thermal degradation of carotenoids in aqueous medium. 1. .beta.-Carotene degradation, J. Agric. Food Chem., 38, 1990, 237-243.) 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: 196.9±10.0 °C at 760 mmHg
Vapour Pressure: 0.4±0.4 mmHg at 25°C
Enthalpy of Vaporization: 43.3±3.0 kJ/mol
Flash Point: 75.7±9.8 °C
Index of Refraction: 1.455
Molar Refractivity: 41.4±0.3 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 2.07
ACD/LogD (pH 5.5): 1.92
ACD/BCF (pH 5.5): 17.10
ACD/KOC (pH 5.5): 265.61
ACD/LogD (pH 7.4): 1.92
ACD/BCF (pH 7.4): 17.10
ACD/KOC (pH 7.4): 265.61
Polar Surface Area: 17 Å2
Polarizability: 16.4±0.5 10-24cm3
Surface Tension: 26.5±3.0 dyne/cm
Molar Volume: 152.6±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) = 2.62

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 201.44 (Adapted Stein & Brown method)
 Melting Pt (deg C): 17.38 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 0.483 (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
 Water Solubility at 25 deg C (mg/L): 495.1
 log Kow used: 2.62 (estimated)
 no-melting pt equation used

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 369.88 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
 Class(es) found:
 Vinyl/Allyl Ketones

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 6.62E-005 atm-m3/mole
 Group Method: Incomplete
 Henrys LC [VP/WSol estimate using EPI values]: 1.774E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 2.62 (KowWin est)
 Log Kaw used: -2.568 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 5.188
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 0.5046
 Biowin2 (Non-Linear Model) : 0.2441
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 2.6591 (weeks-months)
 Biowin4 (Primary Survey Model) : 3.4727 (days-weeks )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.5332
 Biowin6 (MITI Non-Linear Model): 0.5813
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): -0.4423
 Ready Biodegradability Prediction: NO

Hydrocarbon Biodegradation (BioHCwin v1.01):
 Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
 Vapor pressure (liquid/subcooled): 59.3 Pa (0.445 mm Hg)
 Log Koa (Koawin est ): 5.188
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 5.06E-008 
 Octanol/air (Koa) model: 3.78E-008 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 1.83E-006 
 Mackay model : 4.04E-006 
 Octanol/air (Koa) model: 3.03E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 85.0360 E-12 cm3/molecule-sec
 Half-Life = 0.126 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 1.509 Hrs
 Ozone Reaction:
 OVERALL Ozone Rate Constant = 7.393750 E-17 cm3/molecule-sec
 Half-Life = 0.155 Days (at 7E11 mol/cm3)
 Half-Life = 3.720 Hrs
 Fraction sorbed to airborne particulates (phi): 2.94E-006 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 61.52
 Log Koc: 1.789 

 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 = 1.316 (BCF = 20.69)
 log Kow used: 2.62 (estimated)

 Volatilization from Water:
 Henry LC: 6.62E-005 atm-m3/mole (estimated by Bond SAR Method)
 Half-Life from Model River: 11.6 hours
 Half-Life from Model Lake : 225.1 hours (9.379 days)

 Removal In Wastewater Treatment:
 Total removal: 6.73 percent
 Total biodegradation: 0.10 percent
 Total sludge adsorption: 3.31 percent
 Total to Air: 3.32 percent
 (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
 Mass Amount Half-Life Emissions
 (percent) (hr) (kg/hr)
 Air 0.135 1.67 1000 
 Water 19.8 900 1000 
 Soil 79.8 1.8e+003 1000 
 Sediment 0.203 8.1e+003 0 
 Persistence Time: 812 hr




 

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