4-Methyl-2-pentanyl acetate C8H16O2 structure

C8H16O2 structure
Molecular Formula C8H16O2
Average mass 144.211 Da
Density 0.9±0.1 g/cm3
Boiling Point 144.4±8.0 °C at 760 mmHg
Flash Point 34.7±5.4 °C
Molar Refractivity 40.8±0.3 cm3
Polarizability 16.2±0.5 10-24cm3
Surface Tension 25.4±3.0 dyne/cm
Molar Volume 164.8±3.0 cm3
  • Experimental Physico-chemical Properties
  • Miscellaneous
  • Gas Chromatography
    • Retention Index (Kovats):

      856 (estimated with error: 47) NIST Spectra mainlib_236332, replib_118301, replib_236333, replib_367941
      885.1 (Program type: Isothermal; Col… (show more) umn class: Standard non-polar; Column type: Capillary; Start T: 333 C; CAS no: 108849; Active phase: OV-1; Data type: Kovats RI; Authors: Hu, X.-F.; Lu, C.-H.; Yin, C.-S., Modeling Gas Chromatographic Retention Indices of Oxygen-containing Compounds by Novel Atom-type Topological Indices, Chinese Journal of Chemical Physics, 19(3), 2006, 243-247.) NIST Spectra nist ri
      842 (Program type: Isothermal; Col… (show more) umn class: Semi-standard non-polar; Column type: Packed; Start T: 160 C; CAS no: 108849; Active phase: Apiezon L; Substrate: Celite 545; Data type: Kovats RI; Authors: Bogoslovsky, Yu.N.; Anvaer, B.I.; Vigdergauz, M.S., Chromatographic constants in gas chromatography (in Russian), Standards Publ. House, Moscow, 1978, 192.) NIST Spectra nist ri
    • Retention Index (Normal Alkane):

      885 (Program type: Ramp; Column cl… (show more) ass: Standard non-polar; Column type: Capillary; CAS no: 108849; Active phase: Methyl Silicone; Data type: Normal alkane RI; Authors: Estrada, E.; Gutierrez, Y., Modeling chromatographic parameters by a novel graph theoretical sub-structural approach, J. Chromatogr. A, 858, 1999, 187-199.) NIST Spectra nist ri
      1110 (Program type: Ramp; Column cl… (show more) ass: Standard polar; Column diameter: 0.33 mm; Column length: 25 m; Column type: Capillary; Heat rate: 5 K/min; Start T: 80 C; End T: 220 C; CAS no: 108849; Active phase: BP-20; Carrier gas: H2; Phase thickness: 0.5 um; Data type: Normal alkane RI; Authors: Bignell, C.M.; Dunlop, P.J.; Brophy, J.J., Volatile leaf oils of some South-Western and Southern Australian species of the genus Eucalyptus (Series I). Part XVI: Subgenus symphyomyrtus, section bisectaria, series cneorifoliae, series porantherae and series falcatae, Flavour Fragr. J., 12, 1997, 261-267.) NIST Spectra nist ri
      1109 (Program type: Ramp; Column cl… (show more) ass: Standard polar; Column diameter: 0.33 mm; Column length: 25 m; Column type: Capillary; Heat rate: 5 K/min; Start T: 80 C; End T: 220 C; CAS no: 108849; Active phase: BP-20; Carrier gas: H2; Phase thickness: 0.5 um; Data type: Normal alkane RI; Authors: Bignell, C.M.; Dunlop, P.J.; Brophy, J.J., Volatile leaf oils of some south-western and southern Australian speices of the genus Eucalyptus (Series I). Part XVIII. A. Subgenus monocalyptus. B. Subgenus Symphyomyrtus: (i) section Guilfoyleanae; (ii) section bisectaria, series accedentes, series occidentales, series levispermae, series loxophlebae, series macrocarpae, series orbifoliae, series calycogonae; (iii) section dumaria, series incrassatae and series ovulares, Flavour Fragr. J., 12, 1997, 423-432.) NIST Spectra nist ri
    • Retention Index (Linear):

      910 (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: 15 K/min; Start T: 60 C; End T: 270 C; End time: 15 min; CAS no: 108849; Active phase: 5 % Phenyl methyl siloxane; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Zaikin, V.G., Personal communication: Retention indices measured during 2010, 2010.) 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: 144.4±8.0 °C at 760 mmHg
Vapour Pressure: 5.1±0.3 mmHg at 25°C
Enthalpy of Vaporization: 38.1±3.0 kJ/mol
Flash Point: 34.7±5.4 °C
Index of Refraction: 1.410
Molar Refractivity: 40.8±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 2.47
ACD/LogD (pH 5.5): 2.40
ACD/BCF (pH 5.5): 39.11
ACD/KOC (pH 5.5): 480.13
ACD/LogD (pH 7.4): 2.40
ACD/BCF (pH 7.4): 39.11
ACD/KOC (pH 7.4): 480.13
Polar Surface Area: 26 Å2
Polarizability: 16.2±0.5 10-24cm3
Surface Tension: 25.4±3.0 dyne/cm
Molar Volume: 164.8±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) = 2.68

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 143.81 (Adapted Stein & Brown method)
 Melting Pt (deg C): -55.30 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 4.5 (Mean VP of Antoine & Grain methods)
 MP (exp database): -64 deg C
 BP (exp database): 147.5 deg C
 VP (exp database): 4.00E+00 mm Hg at 20 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
 Water Solubility at 25 deg C (mg/L): 412.1
 log Kow used: 2.68 (estimated)
 no-melting pt equation used
 Water Sol (Exper. database match) = 1300 mg/L (20 deg C)
 Exper. Ref: RIDDICK,JA ET AL. (1986)

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 1273 mg/L
 Wat Sol (Exper. database match) = 1300.00
 Exper. Ref: RIDDICK,JA ET AL. (1986)

 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: 1.25E-003 atm-m3/mole
 Exper Database: 5.84E-04 atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]: 2.072E-003 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 2.68 (KowWin est)
 Log Kaw used: -1.622 (exp database)
 Log Koa (KOAWIN v1.10 estimate): 4.302
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 0.8531
 Biowin2 (Non-Linear Model) : 0.9936
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 3.0207 (weeks )
 Biowin4 (Primary Survey Model) : 3.8686 (days )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.5766
 Biowin6 (MITI Non-Linear Model): 0.7533
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): 0.3839
 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): 533 Pa (4 mm Hg)
 Log Koa (Koawin est ): 4.302
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 5.62E-009 
 Octanol/air (Koa) model: 4.92E-009 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 2.03E-007 
 Mackay model : 4.5E-007 
 Octanol/air (Koa) model: 3.94E-007 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 8.1612 E-12 cm3/molecule-sec
 Half-Life = 1.311 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 15.727 Hrs
 Ozone Reaction:
 No Ozone Reaction Estimation
 Fraction sorbed to airborne particulates (phi): 3.27E-007 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 52.22
 Log Koc: 1.718 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
 Total Kb for pH > 8 at 25 deg C : 2.805E-003 L/mol-sec
 Kb Half-Life at pH 8: 7.829 years 
 Kb Half-Life at pH 7: 78.287 years 

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
 Log BCF from regression-based method = 1.365 (BCF = 23.16)
 log Kow used: 2.68 (estimated)

 Volatilization from Water:
 Henry LC: 0.000584 atm-m3/mole (Henry experimental database)
 Half-Life from Model River: 2.429 hours
 Half-Life from Model Lake : 127.2 hours (5.3 days)

 Removal In Wastewater Treatment:
 Total removal: 23.08 percent
 Total biodegradation: 0.09 percent
 Total sludge adsorption: 3.15 percent
 Total to Air: 19.84 percent
 (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
 Mass Amount Half-Life Emissions
 (percent) (hr) (kg/hr)
 Air 5.63 31.5 1000 
 Water 23.5 360 1000 
 Soil 70.7 720 1000 
 Sediment 0.221 3.24e+003 0 
 Persistence Time: 315 hr




 

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