2,6-Dimethyl-4-heptanol C9H20O structure

C9H20O structure
Molecular Formula C9H20O
Average mass 144.255 Da
Density 0.8±0.1 g/cm3
Boiling Point 174.5±0.0 °C at 760 mmHg
Flash Point 66.1±0.0 °C
Molar Refractivity 45.2±0.3 cm3
Polarizability 17.9±0.5 10-24cm3
Surface Tension 26.6±3.0 dyne/cm
Molar Volume 175.7±3.0 cm3
  • Experimental Physico-chemical Properties
  • Miscellaneous
  • Gas Chromatography
    • Retention Index (Kovats):

      950 (estimated with error: 41) NIST Spectra mainlib_298457, replib_114296, replib_21284
    • Retention Index (Normal Alkane):

      1480 (Program type: Complex; Column… (show more) class: Standard polar; Column diameter: 0.25 mm; Column length: 50 m; Column type: Capillary; Description: 45 0C (15 min) ^ 3 0C/min -> 75 0C ^ 5 0C/min -> 180 0C (10 min); CAS no: 108827; Active phase: Supelcowax 10; Carrier gas: Helium; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Soria, A.C.; Martinez-Castro, I.; Sanz, J., Some aspects of dynamic headspace analysis of volatile components in honey, Foog Res. International, 41, 2008, 838-848.) NIST Spectra nist ri
      1506 (Program type: Ramp; Column cl… (show more) ass: Standard polar; Column diameter: 0.32 mm; Column length: 50 m; Column type: Capillary; Heat rate: 2 K/min; Start T: 60 C; End T: 190 C; End time: 21 min; Start time: 4 min; CAS no: 108827; Active phase: CP-Wax 52CB; Carrier gas: H2; Phase thickness: 0.22 um; Data type: Normal alkane RI; Authors: Hwan, C.-H.; Chou, C.-C., Volatile components of the Chinese fermented soya bean curd as affected by the addition of ethanol in ageing solution, J. Sci. Food Agric., 79, 1999, 243-248.) NIST Spectra nist ri
    • Retention Index (Linear):

      1509 (Program type: Ramp; Column cl… (show more) ass: Standard polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Heat rate: 4 K/min; Start T: 50 C; End T: 220 C; End time: 20 min; Start time: 4 min; CAS no: 108827; Active phase: DB-Wax; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Osorio, C.; Alarcon, M.; Moreno, C.; Bonilla, A.; Barrios, J.; Garzon, C.; Duque, C., Characterization of Odor-Active Volatiles in Champa ( Campomanesia lineatifolia R. & P.), J. Agric. Food Chem., 54, 2006, 509-516.) 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: 174.5±0.0 °C at 760 mmHg
Vapour Pressure: 0.4±0.7 mmHg at 25°C
Enthalpy of Vaporization: 47.8±6.0 kJ/mol
Flash Point: 66.1±0.0 °C
Index of Refraction: 1.427
Molar Refractivity: 45.2±0.3 cm3
#H bond acceptors: 1
#H bond donors: 1
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 2.98
ACD/LogD (pH 5.5): 3.10
ACD/BCF (pH 5.5): 132.67
ACD/KOC (pH 5.5): 1151.06
ACD/LogD (pH 7.4): 3.10
ACD/BCF (pH 7.4): 132.67
ACD/KOC (pH 7.4): 1151.06
Polar Surface Area: 20 Å2
Polarizability: 17.9±0.5 10-24cm3
Surface Tension: 26.6±3.0 dyne/cm
Molar Volume: 175.7±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) = 3.08

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 177.59 (Adapted Stein & Brown method)
 Melting Pt (deg C): -38.06 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 0.334 (Mean VP of Antoine & Grain methods)
 BP (exp database): 174.5 deg C
 VP (exp database): 3.03E-01 mm Hg at 25 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
 Water Solubility at 25 deg C (mg/L): 613.8
 log Kow used: 3.08 (estimated)
 no-melting pt equation used
 Water Sol (Exper. database match) = 445 mg/L (25 deg C)
 Exper. Ref: SUZUKI,T (1991)

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 1161.2 mg/L
 Wat Sol (Exper. database match) = 445.00
 Exper. Ref: SUZUKI,T (1991)

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 4.12E-005 atm-m3/mole
 Group Method: 1.31E-004 atm-m3/mole
 Exper Database: 1.29E-04 atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]: 1.033E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 3.08 (KowWin est)
 Log Kaw used: -2.278 (exp database)
 Log Koa (KOAWIN v1.10 estimate): 5.358
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 0.8376
 Biowin2 (Non-Linear Model) : 0.8887
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 3.0403 (weeks )
 Biowin4 (Primary Survey Model) : 3.7691 (days )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.3926
 Biowin6 (MITI Non-Linear Model): 0.5007
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): 0.2050
 Ready Biodegradability Prediction: NO

Hydrocarbon Biodegradation (BioHCwin v1.01):
 Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
 Vapor pressure (liquid/subcooled): 40.4 Pa (0.303 mm Hg)
 Log Koa (Koawin est ): 5.358
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 7.43E-008 
 Octanol/air (Koa) model: 5.6E-008 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 2.68E-006 
 Mackay model : 5.94E-006 
 Octanol/air (Koa) model: 4.48E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 18.6802 E-12 cm3/molecule-sec
 Half-Life = 0.573 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 6.871 Hrs
 Ozone Reaction:
 No Ozone Reaction Estimation
 Fraction sorbed to airborne particulates (phi): 4.31E-006 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 32.17
 Log Koc: 1.507 

 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 = 1.669 (BCF = 46.61)
 log Kow used: 3.08 (estimated)

 Volatilization from Water:
 Henry LC: 0.000129 atm-m3/mole (Henry experimental database)
 Half-Life from Model River: 6.677 hours
 Half-Life from Model Lake : 173.5 hours (7.231 days)

 Removal In Wastewater Treatment:
 Total removal: 12.01 percent
 Total biodegradation: 0.12 percent
 Total sludge adsorption: 6.09 percent
 Total to Air: 5.79 percent
 (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
 Mass Amount Half-Life Emissions
 (percent) (hr) (kg/hr)
 Air 1.66 13.7 1000 
 Water 21.4 360 1000 
 Soil 76.6 720 1000 
 Sediment 0.415 3.24e+003 0 
 Persistence Time: 423 hr




 

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