Hexyl nonanoate C15H30O2 structure

C15H30O2 structure
Molecular Formula C15H30O2
Average mass 242.398 Da
Density 0.9±0.1 g/cm3
Boiling Point 290.3±8.0 °C at 760 mmHg
Flash Point 130.0±8.3 °C
Molar Refractivity 73.3±0.3 cm3
Polarizability 29.1±0.5 10-24cm3
Surface Tension 29.9±3.0 dyne/cm
Molar Volume 279.6±3.0 cm3
  • Gas Chromatography
    • Retention Index (Kovats):

      1680 (estimated with error: 47) NIST Spectra mainlib_340273
    • Retention Index (Normal Alkane):

      1669 (Program type: Ramp; Column cl… (show more) ass: Standard non-polar; Column type: Capillary; CAS no: 6561393; 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
      1668 (Program type: Ramp; Column cl… (show more) ass: Standard non-polar; Column diameter: 0.25 mm; Column length: 60 m; Column type: Capillary; Heat rate: 2.5 K/min; Start T: 50 C; End T: 250 C; Start time: 5 min; CAS no: 6561393; Active phase: DB-1; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Stashenko, E.E.; Puertas, M.A.; Combariza, M.Y., Volatile secondary metabolites from Spilanthes americana obtained by simultaneous steam distillation–solvent extraction and supercritical fluid extraction, J. Chromatogr. A, 752, 1996, 223-232.) NIST Spectra nist ri
      1900 (Program type: Ramp; Column cl… (show more) ass: Standard polar; Column type: Capillary; CAS no: 6561393; Active phase: Carbowax 20M; Data type: Normal alkane RI; Authors: Vinogradov, B.A., Production, composition, properties and application of essential oils, 2004.) NIST Spectra nist ri
    • Retention Index (Linear):

      1677 (Program type: Complex; Column… (show more) class: Semi-standard non-polar; Column diameter: 0.19 mm; Column length: 30 m; Column type: Capillary; Description: 20C=> 5C/min =>120C=>10C/min =>280C; CAS no: 6561393; Active phase: 5 % Phenyl methyl siloxane; Data type: Linear RI; Authors: Zaikin, V.G., Personal Communication: Retention indices measured during the period 2006 to 2007 (I), 2007.) 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: 290.3±8.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 53.0±3.0 kJ/mol
Flash Point: 130.0±8.3 °C
Index of Refraction: 1.437
Molar Refractivity: 73.3±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 13
#Rule of 5 Violations: 1
ACD/LogP: 6.55
ACD/LogD (pH 5.5): 6.57
ACD/BCF (pH 5.5): 58026.46
ACD/KOC (pH 5.5): 89409.78
ACD/LogD (pH 7.4): 6.57
ACD/BCF (pH 7.4): 58026.46
ACD/KOC (pH 7.4): 89409.78
Polar Surface Area: 26 Å2
Polarizability: 29.1±0.5 10-24cm3
Surface Tension: 29.9±3.0 dyne/cm
Molar Volume: 279.6±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) = 6.27
 Log Kow (Exper. database match) = 6.11
 Exper. Ref: Krop,HB et al. (1997)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 296.50 (Adapted Stein & Brown method)
 Melting Pt (deg C): 35.85 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 0.00331 (Modified Grain method)
 MP (exp database): -22.5 deg C
 BP (exp database): 290 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
 Water Solubility at 25 deg C (mg/L): 0.1577
 log Kow used: 6.11 (expkow database)
 no-melting pt equation used

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 0.13266 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 5.25E-003 atm-m3/mole
 Group Method: 7.05E-003 atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]: 6.695E-003 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 6.11 (exp database)
 Log Kaw used: -0.668 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 6.778
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 1.0232
 Biowin2 (Non-Linear Model) : 0.9993
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 3.4004 (days-weeks )
 Biowin4 (Primary Survey Model) : 4.2651 (hours-days )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.9285
 Biowin6 (MITI Non-Linear Model): 0.9596
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): 0.5252
 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): 0.441 Pa (0.00331 mm Hg)
 Log Koa (Koawin est ): 6.778
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 6.8E-006 
 Octanol/air (Koa) model: 1.47E-006 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 0.000245 
 Mackay model : 0.000544 
 Octanol/air (Koa) model: 0.000118 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 16.1308 E-12 cm3/molecule-sec
 Half-Life = 0.663 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 7.957 Hrs
 Ozone Reaction:
 No Ozone Reaction Estimation
 Fraction sorbed to airborne particulates (phi): 0.000394 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 5396
 Log Koc: 3.732 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
 Total Kb for pH > 8 at 25 deg C : 2.417E-002 L/mol-sec
 Kb Half-Life at pH 8: 331.881 days 
 Kb Half-Life at pH 7: 9.086 years 

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
 Log BCF from regression-based method = 2.505 (BCF = 319.7)
 log Kow used: 6.11 (expkow database)

 Volatilization from Water:
 Henry LC: 0.00705 atm-m3/mole (estimated by Group SAR Method)
 Half-Life from Model River: 1.718 hours
 Half-Life from Model Lake : 149.3 hours (6.221 days)

 Removal In Wastewater Treatment:
 Total removal: 93.24 percent
 Total biodegradation: 0.72 percent
 Total sludge adsorption: 88.80 percent
 Total to Air: 3.73 percent
 (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
 Mass Amount Half-Life Emissions
 (percent) (hr) (kg/hr)
 Air 1.53 15.9 1000 
 Water 9.12 208 1000 
 Soil 41.9 416 1000 
 Sediment 47.5 1.87e+003 0 
 Persistence Time: 477 hr




 

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