2-Hexanyl acetate C8H16O2 structure

C8H16O2 structure
Molecular Formula C8H16O2
Average mass 144.211 Da
Density 0.9±0.1 g/cm3
Boiling Point 156.3±8.0 °C at 760 mmHg
Flash Point 46.7±8.3 °C
Molar Refractivity 40.8±0.3 cm3
Polarizability 16.2±0.5 10-24cm3
Surface Tension 26.3±3.0 dyne/cm
Molar Volume 164.4±3.0 cm3
  • Gas Chromatography
    • Retention Index (Kovats):

      920 (estimated with error: 47) NIST Spectra mainlib_53526
    • Retention Index (Normal Alkane):

      937 (Program type: Complex; Column… (show more) class: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Description: 50 0C(3 min) ^ 3 0C/min -> 100 0C ^ 2.7 0C/min -> 140 0C ^ 2.4 0C/min -> 180 0C ^ 6 0C/min -> 260 0C; CAS no: 5953491; Active phase: CP-Sil 8CB-MS; Carrier gas: Helium; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Profitt, M.; Schatz, B.; Bessiere, J.-M.; Chen, C.; Soler, C.; Hossaert-McKey, M., Signalling receptivity: comparison of the emission of volatile compounds by figs of Ficus hispida before, during and after the phase of receptivity to pollinators, Symbiosis, 45, 2008, 1-10., Program type: Complex; Column… (show more) class: Standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Description: 50 0C (3 min) ^ 3 0C/min -> 100 0C ^ 2.7 0C/min -> 140 0C ^ 2.4 0C/min -> 180 0C ^ 6 0C/min -> 250 0C; CAS no: 5953491; Active phase: CP-Sil; Carrier gas: Helium; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Proffit, M., Mediation chimique et structuration des communautes d’hymenopteres parasites du mutualisme figuier / pollinisateur (These pour obtenir le grade de Docteur de l’Universite Montpellier II) (Dissertation), 2007.) NIST Spectra nist ri
      923 (Program type: Ramp; Column cl… (show more) ass: Standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Heat rate: 5 K/min; Start T: 50 C; End T: 240 C; Start time: 3 min; CAS no: 5953491; Active phase: DB-1; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Shiota, H., New esteric components in the volatiles of banana fruit (Musa sapientum L.), J. Agric. Food Chem., 41(11), 1993, 2056-2062.) NIST Spectra nist ri
      924 (Program type: Ramp; Column cl… (show more) ass: Standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Heat rate: 3 K/min; Start T: 50 C; End T: 240 C; Start time: 5 min; CAS no: 5953491; Active phase: DB-1; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Shiota, H., New esteric components in the volatiles of banana fruit (Musa sapientum L.), J. Agric. Food Chem., 41(11), 1993, 2056-2062.) NIST Spectra nist ri
      925 (Program type: Ramp; Column cl… (show more) ass: Standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Heat rate: 3 K/min; Start T: 50 C; End T: 240 C; Start time: 5 min; CAS no: 5953491; Active phase: DB-1; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Shiota, H., New esteric components in the volatiles of banana fruit (Musa sapientum L.), J. Agric. Food Chem., 41(11), 1993, 2056-2062., Program type: Ramp; Column cl… (show more) ass: Standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Heat rate: 5 K/min; Start T: 50 C; End T: 240 C; Start time: 3 min; CAS no: 5953491; Active phase: DB-1; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Shiota, H., New esteric components in the volatiles of banana fruit (Musa sapientum L.), J. Agric. Food Chem., 41(11), 1993, 2056-2062.) 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: 156.3±8.0 °C at 760 mmHg
Vapour Pressure: 2.9±0.3 mmHg at 25°C
Enthalpy of Vaporization: 39.3±3.0 kJ/mol
Flash Point: 46.7±8.3 °C
Index of Refraction: 1.411
Molar Refractivity: 40.8±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 2.65
ACD/LogD (pH 5.5): 2.47
ACD/BCF (pH 5.5): 44.73
ACD/KOC (pH 5.5): 528.56
ACD/LogD (pH 7.4): 2.47
ACD/BCF (pH 7.4): 44.73
ACD/KOC (pH 7.4): 528.56
Polar Surface Area: 26 Å2
Polarizability: 16.2±0.5 10-24cm3
Surface Tension: 26.3±3.0 dyne/cm
Molar Volume: 164.4±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) = 2.76

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 157.09 (Adapted Stein & Brown method)
 Melting Pt (deg C): -43.92 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 2.88 (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
 Water Solubility at 25 deg C (mg/L): 356.7
 log Kow used: 2.76 (estimated)
 no-melting pt equation used

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 759.6 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 7.23E-004 atm-m3/mole
 Group Method: 1.04E-003 atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]: 1.532E-003 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 2.76 (KowWin est)
 Log Kaw used: -1.529 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 4.289
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 0.9615
 Biowin2 (Non-Linear Model) : 0.9990
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 3.3190 (days-weeks )
 Biowin4 (Primary Survey Model) : 4.1377 (days )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.7256
 Biowin6 (MITI Non-Linear Model): 0.8865
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): 0.3636
 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): 351 Pa (2.63 mm Hg)
 Log Koa (Koawin est ): 4.289
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 8.56E-009 
 Octanol/air (Koa) model: 4.78E-009 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 3.09E-007 
 Mackay model : 6.84E-007 
 Octanol/air (Koa) model: 3.82E-007 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 8.1696 E-12 cm3/molecule-sec
 Half-Life = 1.309 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 15.711 Hrs
 Ozone Reaction:
 No Ozone Reaction Estimation
 Fraction sorbed to airborne particulates (phi): 4.97E-007 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 62.3
 Log Koc: 1.794 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
 Total Kb for pH > 8 at 25 deg C : 6.003E-002 L/mol-sec
 Kb Half-Life at pH 8: 133.623 days 
 Kb Half-Life at pH 7: 3.658 years 

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
 Log BCF from regression-based method = 1.421 (BCF = 26.39)
 log Kow used: 2.76 (estimated)

 Volatilization from Water:
 Henry LC: 0.00104 atm-m3/mole (estimated by Group SAR Method)
 Half-Life from Model River: 1.902 hours
 Half-Life from Model Lake : 121.4 hours (5.06 days)

 Removal In Wastewater Treatment:
 Total removal: 32.76 percent
 Total biodegradation: 0.08 percent
 Total sludge adsorption: 3.25 percent
 Total to Air: 29.42 percent
 (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
 Mass Amount Half-Life Emissions
 (percent) (hr) (kg/hr)
 Air 8.06 31.4 1000 
 Water 25.7 208 1000 
 Soil 66 416 1000 
 Sediment 0.222 1.87e+003 0 
 Persistence Time: 208 hr




 

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