UNII:3M5TB4Z168 C8H16O3 structure

C8H16O3 structure
Molecular Formula C8H16O3
Average mass 160.211 Da
Density 1.0±0.1 g/cm3
Boiling Point 197.4±8.0 °C at 760 mmHg
Flash Point 74.0±6.9 °C
Molar Refractivity 42.3±0.3 cm3
Polarizability 16.8±0.5 10-24cm3
Surface Tension 32.2±3.0 dyne/cm
Molar Volume 162.3±3.0 cm3
  • Experimental Physico-chemical Properties
  • Gas Chromatography
    • Retention Index (Kovats):

      1082 (estimated with error: 89) NIST Spectra mainlib_65090
      1547 (Program type: Complex; Column… (show more) class: Standard polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Description: 50 0C (8 min) ^ 4 K/min -> 110 0C ^ 16 K/min -> 200 0C; CAS no: 10348477; Active phase: Carbowax 20M; Carrier gas: H2; Data type: Kovats RI; Authors: Garruti, D.S.; Franco, M.R.B.; da Silva, M.A.A.A.P.; Janzantti, N.S.; Alves, G.L., Compostos volateis do sabor de pseudofrutos de cajueiro anao precoce (Anacardium occidentale L.) CCP-76, Boletim de Pesquisa e Desenvolvimento 4, Empresa Brasileira de Pesquisa Agropecuaria, Fortaleza, Brazil, 2001, 29.) NIST Spectra nist ri
    • Retention Index (Normal Alkane):

      1043 (Program type: Ramp; Column cl… (show more) ass: Standard non-polar; Column type: Capillary; CAS no: 10348477; Active phase: SE-30; Data type: Normal alkane RI; Authors: Vinogradov, B.A., Production, composition, properties and application of essential oils, 2004.) NIST Spectra nist ri
      1060 (Program type: Complex; Column… (show more) class: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Description: 40 0C (2 min) ^ 5 0C/min -> 80 0C ^ 7 oC/min -> 160 0C ^ 9 0C/min -> 200 0C ^ 20 0C/min -> 280 0C (10 min); CAS no: 10348477; Active phase: HP-5; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Zhao, Y.; Li, J.; Xu, Y.; Duan, H.; Fan, W.; Zhao, G., EXtraction, preparation and identification of volatile compounds in Changyu XO brandy, Chinese J. Chromatogr., 26(2), 2008, 212-222.) NIST Spectra nist ri
      1078 (Program type: Ramp; Column cl… (show more) ass: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; CAS no: 10348477; Active phase: HP-5; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Zhao, Y.; Li, J.; Xu, Y.; Duan, H.; Fan, W.; Zhao, G., EXtraction, preparation and identification of volatile compounds in Changyu XO brandy, Chinese J. Chromatogr., 26(2), 2008, 212-222., 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: 40 C; End T: 280 C; End time: 10 min; Start time: 10 min; CAS no: 10348477; Active phase: HP-5; Carrier gas: H2; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Bicalho, B.; Pereira, A.S.; Aquino Neto, F.R.; Pinto, A.C.; Rezende, C.M., Application of high-temperature gas chromatography-mass spectrometry to the investigation of glycosidically bound components related to cashew applie (Anacardium occidentale L. Var. nanum) volatiles, J. Agric. Food Chem., 48, 2000, 1167-1174.) NIST Spectra nist ri
      1547 (Program type: Complex; Column… (show more) class: Standard polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Description: 50C(8min) => 4C/min =>110C =>16C/min =>200C; CAS no: 10348477; Active phase: PEG-20M; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Garruti, D.S.; Franco, M.R.B.; da Silva, M.A.A.P.; Janzantti, N.S.; Alves, G.L., Evaluation of volatile flavour compounds from cashew apple (Anacardium occidentale L) juice by the Osme gas chromatography/olfactometry technique, J. Sci. Food Agric., 83, 2003, 1455-1462.) NIST Spectra nist ri
      1562 (Program type: Ramp; Column cl… (show more) ass: Standard polar; Column diameter: 0.32 mm; Column length: 60 m; Column type: Capillary; Heat rate: 5 K/min; Start T: 35 C; End T: 250 C; End time: 20 min; Start time: 5 min; CAS no: 10348477; Active phase: Supelcowax-10; Carrier gas: H2; Phase thickness: 0.5 um; Data type: Normal alkane RI; Authors: Campeanu, G.; Burcea, M.; Doneanu, C.; Namolosanu, I.; Visan, L., GC/MS characterization of the volatiles isolated from the wines obtained from the indigenous cultivar Feteasca Regala, Analusis, 26, 1998, 93-97.) NIST Spectra nist ri
    • Retention Index (Linear):

      1060 (Program type: Ramp; Column cl… (show more) ass: Semi-standard non-polar; Column diameter: 0.32 mm; Column length: 30 m; Column type: Capillary; CAS no: 10348477; Active phase: VF-5MS; Carrier gas: He; Phase thickness: 1 um; Data type: Linear RI; Authors: Campo, E.; Cacho, J.; Ferreira, V., Multidimensional chromatographic approach applied to the identification of novel aroma compounds in wine. Identification of ethyl cyclohexanoate, ethyl 2-hydroxy-3-methylbutyrate and ethyl 2-hydroxy-4-methylpentanoate, J. Chromatogr. A, 1137, 2006, 223-230.) NIST Spectra nist ri
      1545 (Program type: Complex; Column… (show more) class: Standard polar; Column diameter: 0.32 mm; Column length: 30 m; Column type: Capillary; Description: 40C(5min) =>20C/min =>80C =>4C/min =>100C =>6C/min =>200C; CAS no: 10348477; Active phase: DB-Wax; Carrier gas: H2; Phase thickness: 0.5 um; Data type: Linear RI; Authors: Campo, E.; Cacho, J.; Ferreira, V., Multidimensional chromatographic approach applied to the identification of novel aroma compounds in wine. Identification of ethyl cyclohexanoate, ethyl 2-hydroxy-3-methylbutyrate and ethyl 2-hydroxy-4-methylpentanoate, J. Chromatogr. A, 1137, 2006, 223-230.) NIST Spectra nist ri
      1515 (Program type: Ramp; Column cl… (show more) ass: Standard polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Heat rate: 5 K/min; Start T: 35 C; End T: 220 C; End time: 10 min; Start time: 5 min; CAS no: 10348477; Active phase: ZB-Wax; Carrier gas: He; Phase thickness: 0.15 um; Data type: Linear RI; Authors: Ledauphin, J.; Saint-Clair, J.-F.; Lablanquie, O.; Guichard, H.; Founier, N.; Guichard, E.; Barillier, D., Identification of trace volatile compounds in freshly distilled calvados and cognac using preparative separations coupled with gas chromatography-mass spectrometry, J. Agric. Food Chem., 52, 2004, 5124-5134.) NIST Spectra nist ri

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

Density: 1.0±0.1 g/cm3
Boiling Point: 197.4±8.0 °C at 760 mmHg
Vapour Pressure: 0.1±0.8 mmHg at 25°C
Enthalpy of Vaporization: 50.5±6.0 kJ/mol
Flash Point: 74.0±6.9 °C
Index of Refraction: 1.435
Molar Refractivity: 42.3±0.3 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 1.22
ACD/LogD (pH 5.5): 1.38
ACD/BCF (pH 5.5): 6.60
ACD/KOC (pH 5.5): 134.36
ACD/LogD (pH 7.4): 1.38
ACD/BCF (pH 7.4): 6.60
ACD/KOC (pH 7.4): 134.36
Polar Surface Area: 47 Å2
Polarizability: 16.8±0.5 10-24cm3
Surface Tension: 32.2±3.0 dyne/cm
Molar Volume: 162.3±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) = 1.22

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 214.87 (Adapted Stein & Brown method)
 Melting Pt (deg C): -4.14 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 0.0298 (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
 Water Solubility at 25 deg C (mg/L): 2.019e+004
 log Kow used: 1.22 (estimated)
 no-melting pt equation used

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 34357 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 1.13E-004 atm-m3/mole
 Group Method: Incomplete
 Henrys LC [VP/WSol estimate using EPI values]: 3.111E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 1.22 (KowWin est)
 Log Kaw used: -2.335 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 3.555
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 1.0042
 Biowin2 (Non-Linear Model) : 0.9974
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 3.1453 (weeks )
 Biowin4 (Primary Survey Model) : 3.9750 (days )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.7391
 Biowin6 (MITI Non-Linear Model): 0.8878
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): 0.6223
 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): 3.61 Pa (0.0271 mm Hg)
 Log Koa (Koawin est ): 3.555
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 8.3E-007 
 Octanol/air (Koa) model: 8.81E-010 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 3E-005 
 Mackay model : 6.64E-005 
 Octanol/air (Koa) model: 7.05E-008 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 8.5245 E-12 cm3/molecule-sec
 Half-Life = 1.255 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 15.057 Hrs
 Ozone Reaction:
 No Ozone Reaction Estimation
 Fraction sorbed to airborne particulates (phi): 4.82E-005 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 10
 Log Koc: 1.000 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
 Total Kb for pH > 8 at 25 deg C : 3.249E-005 L/mol-sec
 Kb Half-Life at pH 8: 675.915 years 
 Kb Half-Life at pH 7: 6759.149 years 

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
 Log BCF from regression-based method = 0.237 (BCF = 1.726)
 log Kow used: 1.22 (estimated)

 Volatilization from Water:
 Henry LC: 0.000113 atm-m3/mole (estimated by Bond SAR Method)
 Half-Life from Model River: 7.85 hours
 Half-Life from Model Lake : 191.8 hours (7.99 days)

 Removal In Wastewater Treatment:
 Total removal: 7.26 percent
 Total biodegradation: 0.09 percent
 Total sludge adsorption: 1.74 percent
 Total to Air: 5.44 percent
 (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
 Mass Amount Half-Life Emissions
 (percent) (hr) (kg/hr)
 Air 6.58 30.1 1000 
 Water 43 360 1000 
 Soil 50.3 720 1000 
 Sediment 0.0911 3.24e+003 0 
 Persistence Time: 255 hr




 

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