UNII:85FS4Y39LJ C6H12O2 structure

C6H12O2 structure
Molecular Formula C6H12O2
Average mass 116.158 Da
Density 0.9±0.1 g/cm3
Boiling Point 199.0±0.0 °C at 760 mmHg
Flash Point 85.0±0.0 °C
Molar Refractivity 31.4±0.3 cm3
Polarizability 12.4±0.5 10-24cm3
Surface Tension 31.3±3.0 dyne/cm
Molar Volume 122.6±3.0 cm3
  • Experimental Physico-chemical Properties
  • Miscellaneous
  • Gas Chromatography
    • Retention Index (Kovats):

      910 (estimated with error: 51) NIST Spectra mainlib_233612, replib_109678
    • Retention Index (Normal Alkane):

      954 (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: 2 K/min; Start T: 50 C; End T: 250 C; CAS no: 105431; Active phase: SPB-5; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Raal, A.; Orav, A.; Arak, E.; Kailas, T.; Muurisepp, M., Variation in the composition of the essential oil of Valeriana officinalis L. roots from Estonia, Proc. Est. Acad. Sci. Chem., 56(2), 2007, 67-74.) NIST Spectra nist ri
      971.2 (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: 105431; 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
      1810 (Program type: Ramp; Column cl… (show more) ass: Standard polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Heat rate: 2 K/min; Start T: 50 C; End T: 250 C; CAS no: 105431; Active phase: Supelcowax-10; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Raal, A.; Orav, A.; Arak, E.; Kailas, T.; Muurisepp, M., Variation in the composition of the essential oil of Valeriana officinalis L. roots from Estonia, Proc. Est. Acad. Sci. Chem., 56(2), 2007, 67-74.) NIST Spectra nist ri
      1780 (Program type: Ramp; Column cl… (show more) ass: Standard polar; Column diameter: 0.25 mm; Column length: 15 m; Column type: Capillary; Heat rate: 10 K/min; Start T: 45 C; End T: 210 C; End time: 5 min; Start time: 5 min; CAS no: 105431; Active phase: HP-Innowax; Phase thickness: 1 um; Data type: Normal alkane RI; Authors: Wijaya, C.H.; Ulrich, D.; Lestari, R.; Schippel, K.; Ebert, G., Identification of potent odorants in different cultivars of snake fruit [Salacca zalacca (Gaert.) Voss] using gas chromatography-olfactometry, J. Agric. Food Chem., 53, 2005, 1637-1641.) NIST Spectra nist ri
      1781.7 (Program type: Ramp; Column cl… (show more) ass: Standard polar; Column diameter: 0.25 mm; Column length: 60 m; Column type: Capillary; Heat rate: 2 K/min; Start T: 50 C; End T: 220 C; End time: 50 min; Start time: 3 min; CAS no: 105431; Active phase: DB-Wax; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Lu, X.; Cai, J.; Kong, H.; Wu, M.; Hua, R.; Zhao, M.; Liu, J.; Xu, G., Analysis of cigarette smoke condensates by comprehensive two-dimensional gas chromatography/time-of-flight mass spectrometry. I. Acidic fraction, Anal. Chem., 75(17), 2003, 4441-4451.) NIST Spectra nist ri
      1783 (Program type: Ramp; Column cl… (show more) ass: Standard polar; Column diameter: 0.25 mm; Column length: 60 m; Column type: Capillary; Heat rate: 3 K/min; Start T: 40 C; End T: 230 C; End time: 10 min; Start time: 10 min; CAS no: 105431; Active phase: TC-Wax; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Suhardi, S.; Suzuki, M.; Yoshida, K.; Muto, T.; Fujita, A.; Watanbe, N., Changes in the volatile compounds and in the chemical and physical properties of snake fruit (Salacca edulis Reinw) Cv. Pondoh during maturation, J. Agric. Food Chem., 50, 2002, 7627-7633.) NIST Spectra nist ri
    • Retention Index (Linear):

      946 (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: 3 K/min; Start T: 60 C; End T: 250 C; CAS no: 105431; Active phase: HP-5; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Javidnia, K.; Miri, R.; Kamalinejad, M.; Khazraii, H., Chemical composition of the volatile oil of aerial parts of Valeriana sisymbriifolia Vahl. grown in Iran, Flavour Fragr. J., 21, 2006, 516-518., 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: 3 K/min; Start T: 60 C; End T: 280 C; CAS no: 105431; Active phase: HP-5; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Kovacevic, N.; Pavlovic, M.; Menkovic, N.; Tzakou, O.; Couladis, M., Composition of the essential oil from roots and rhizomes of Valeriana pancicii Halacsy & Bald, Flavour Fragr. J., 17, 2002, 355-357.) NIST Spectra nist ri
      947 (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: 3 K/min; Start T: 60 C; End T: 280 C; Start time: 5 min; CAS no: 105431; Active phase: HP-5; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Fokialakis, N.; Magiatis, P.; Mitaku, S., Essential oil constituents of Valeriana italica and Valeriana tuberosa. Stereochemical and conformational study of 15-acetoxyvaleranone, Z. Naturforsch., 57c, 2002, 791-796.) NIST Spectra nist ri
      941 (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: 3 K/min; Start T: 60 C; End T: 240 C; CAS no: 105431; Active phase: DB-5; Carrier gas: H2; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Nogueira, P.C.L.; Bittrich, V.; Shepherd, G.J.; Lopes, A.V.; Marsaioli, A.J., The ecological and taxonomic importance of flower volatiles of Clusia species (Guttiferae), Phytochemistry, 56, 2001, 443-452.) NIST Spectra nist ri
      1762 (Program type: Complex; Column… (show more) class: Standard polar; Column diameter: 0.32 mm; Column length: 30 m; Column type: Capillary; Description: 40C(2min) =>40C/min =>60C (2min) =>6C/min =>180C =>10C/min =>240C (5min); CAS no: 105431; Active phase: DB-FFAP; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Munk, S.; Munch, P.; Stahnke, L.; Adler-Nissen., J.; Schieberle, P., Primary odorants of laundry soiled with sweat/sebum: influence of lipase on the odor profile, Journal of Surfactants and Detergents, 3(4), 2000, 505-515.) 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: 199.0±0.0 °C at 760 mmHg
Vapour Pressure: 0.1±0.8 mmHg at 25°C
Enthalpy of Vaporization: 48.0±6.0 kJ/mol
Flash Point: 85.0±0.0 °C
Index of Refraction: 1.425
Molar Refractivity: 31.4±0.3 cm3
#H bond acceptors: 2
#H bond donors: 1
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 1.66
ACD/LogD (pH 5.5): 0.68
ACD/BCF (pH 5.5): 1.25
ACD/KOC (pH 5.5): 24.55
ACD/LogD (pH 7.4): -1.11
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 37 Å2
Polarizability: 12.4±0.5 10-24cm3
Surface Tension: 31.3±3.0 dyne/cm
Molar Volume: 122.6±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) = 1.98

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 195.80 (Adapted Stein & Brown method)
 Melting Pt (deg C): 15.24 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 0.445 (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
 Water Solubility at 25 deg C (mg/L): 5266
 log Kow used: 1.98 (estimated)
 no-melting pt equation used

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 17781 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 1.70E-006 atm-m3/mole
 Group Method: 1.41E-006 atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]: 1.292E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 1.98 (KowWin est)
 Log Kaw used: -4.158 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 6.138
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 0.7649
 Biowin2 (Non-Linear Model) : 0.8810
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 3.3071 (days-weeks )
 Biowin4 (Primary Survey Model) : 4.0657 (days )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.5967
 Biowin6 (MITI Non-Linear Model): 0.7512
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): 0.7498
 Ready Biodegradability Prediction: YES

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

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
 Vapor pressure (liquid/subcooled): 54.1 Pa (0.406 mm Hg)
 Log Koa (Koawin est ): 6.138
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 5.54E-008 
 Octanol/air (Koa) model: 3.37E-007 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 2E-006 
 Mackay model : 4.43E-006 
 Octanol/air (Koa) model: 2.7E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 5.8000 E-12 cm3/molecule-sec
 Half-Life = 1.844 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 22.130 Hrs
 Ozone Reaction:
 No Ozone Reaction Estimation
 Fraction sorbed to airborne particulates (phi): 3.22E-006 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 6.615
 Log Koc: 0.820 

 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 = 0.500 (BCF = 3.162)
 log Kow used: 1.98 (estimated)

 Volatilization from Water:
 Henry LC: 1.41E-006 atm-m3/mole (estimated by Group SAR Method)
 Half-Life from Model River: 448.6 hours (18.69 days)
 Half-Life from Model Lake : 4985 hours (207.7 days)

 Removal In Wastewater Treatment:
 Total removal: 2.31 percent
 Total biodegradation: 0.10 percent
 Total sludge adsorption: 2.13 percent
 Total to Air: 0.08 percent
 (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
 Mass Amount Half-Life Emissions
 (percent) (hr) (kg/hr)
 Air 4.28 44.3 1000 
 Water 30.6 208 1000 
 Soil 65.1 416 1000 
 Sediment 0.0958 1.87e+003 0 
 Persistence Time: 285 hr




 

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