2-Methyl-1-decanol C11H24O structure

C11H24O structure
Molecular Formula C11H24O
Average mass 172.308 Da
Density 0.8±0.1 g/cm3
Boiling Point 229.7±8.0 °C at 760 mmHg
Flash Point 94.0±6.5 °C
Molar Refractivity 54.5±0.3 cm3
Polarizability 21.6±0.5 10-24cm3
Surface Tension 29.3±3.0 dyne/cm
Molar Volume 208.0±3.0 cm3
  • Gas Chromatography
    • Retention Index (Kovats):

      1293 (estimated with error: 41) NIST Spectra mainlib_185011
    • Retention Index (Linear):

      1803 (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: 230 C; End time: 60 min; CAS no: 18675246; Active phase: DB-Wax; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Shimoda, M.; Yoshimura, Y.; Yoshimura, T.; Noda, K.; Osajima, Y., Volatile flavor compounds of sweetened condensed milk, J. Food Sci., 66(6), 2001, 804-807.) NIST Spectra nist ri

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

Density: 0.8±0.1 g/cm3
Boiling Point: 229.7±8.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 54.2±6.0 kJ/mol
Flash Point: 94.0±6.5 °C
Index of Refraction: 1.437
Molar Refractivity: 54.5±0.3 cm3
#H bond acceptors: 1
#H bond donors: 1
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 0
ACD/LogP: 4.41
ACD/LogD (pH 5.5): 3.88
ACD/BCF (pH 5.5): 525.07
ACD/KOC (pH 5.5): 3081.30
ACD/LogD (pH 7.4): 3.88
ACD/BCF (pH 7.4): 525.07
ACD/KOC (pH 7.4): 3081.30
Polar Surface Area: 20 Å2
Polarizability: 21.6±0.5 10-24cm3
Surface Tension: 29.3±3.0 dyne/cm
Molar Volume: 208.0±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) = 4.21

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 245.73 (Adapted Stein & Brown method)
 Melting Pt (deg C): 8.10 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 0.00428 (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
 Water Solubility at 25 deg C (mg/L): 49.73
 log Kow used: 4.21 (estimated)
 no-melting pt equation used

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 41.645 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 7.26E-005 atm-m3/mole
 Group Method: 1.31E-004 atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]: 1.951E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 4.21 (KowWin est)
 Log Kaw used: -2.528 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 6.738
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 0.9327
 Biowin2 (Non-Linear Model) : 0.9713
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 3.2767 (days-weeks )
 Biowin4 (Primary Survey Model) : 3.9977 (days )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.7061
 Biowin6 (MITI Non-Linear Model): 0.8733
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): 0.5340
 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): 0.549 Pa (0.00412 mm Hg)
 Log Koa (Koawin est ): 6.738
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 5.46E-006 
 Octanol/air (Koa) model: 1.34E-006 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 0.000197 
 Mackay model : 0.000437 
 Octanol/air (Koa) model: 0.000107 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 17.0576 E-12 cm3/molecule-sec
 Half-Life = 0.627 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 7.525 Hrs
 Ozone Reaction:
 No Ozone Reaction Estimation
 Fraction sorbed to airborne particulates (phi): 0.000317 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 155.8
 Log Koc: 2.192 

 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 = 1.538 (BCF = 34.51)
 log Kow used: 4.21 (estimated)

 Volatilization from Water:
 Henry LC: 7.26E-005 atm-m3/mole (estimated by Bond SAR Method)
 Half-Life from Model River: 11.93 hours
 Half-Life from Model Lake : 240.2 hours (10.01 days)

 Removal In Wastewater Treatment:
 Total removal: 42.11 percent
 Total biodegradation: 0.39 percent
 Total sludge adsorption: 39.57 percent
 Total to Air: 2.15 percent
 (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
 Mass Amount Half-Life Emissions
 (percent) (hr) (kg/hr)
 Air 2.33 15.1 1000 
 Water 24 208 1000 
 Soil 70.6 416 1000 
 Sediment 3.06 1.87e+003 0 
 Persistence Time: 283 hr




 

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