2,6-Dimethyl-1,5-heptadiene C9H16 structure

C9H16 structure
Molecular Formula C9H16
Average mass 124.223 Da
Density 0.8±0.1 g/cm3
Boiling Point 141.3±10.0 °C at 760 mmHg
Flash Point 27.7±13.8 °C
Molar Refractivity 43.2±0.3 cm3
Polarizability 17.1±0.5 10-24cm3
Surface Tension 22.1±3.0 dyne/cm
Molar Volume 165.4±3.0 cm3
  • Experimental Physico-chemical Properties
  • Gas Chromatography
    • Retention Index (Kovats):

      868 (estimated with error: 39) NIST Spectra mainlib_158242
    • Retention Index (Normal Alkane):

      829 (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: 4 K/min; Start T: 50 C; End T: 280 C; CAS no: 6709393; Active phase: HP-5 MS; Carrier gas: Helium; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Zhao, C.; Zeng, Y.; Wan, M.; Li, R.; Liang, Y.; Li, C.; Zeng, Z.; Chau, F.-T., Comparative analysis of essential oils from eight herbal medicines with pungent flavor and cool nature by GC-MS and chemometric resolution methods, J. Sep. Sci., 32, 2009, 660-670.) NIST Spectra nist ri
      882 (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 0C/min -> 250 0C (1 min) ^ 10 0C/min -> 300 0C (5 min); CAS no: 6709393; Active phase: SLB-5 MS; Carrier gas: Helium; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Costa, R.; De Fina, M.R.; Valentino, M.R.; Rustaiyan, A.; Dugo, P.; Dugo, G.; Mondello, L., An investigation on the volatile composition of some Artemisia species from Iran, Flavour Fragr. J., 24, 2008, 75-82.) 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: 141.3±10.0 °C at 760 mmHg
Vapour Pressure: 7.4±0.1 mmHg at 25°C
Enthalpy of Vaporization: 36.3±0.8 kJ/mol
Flash Point: 27.7±13.8 °C
Index of Refraction: 1.436
Molar Refractivity: 43.2±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 4.43
ACD/LogD (pH 5.5): 4.17
ACD/BCF (pH 5.5): 870.28
ACD/KOC (pH 5.5): 4423.94
ACD/LogD (pH 7.4): 4.17
ACD/BCF (pH 7.4): 870.28
ACD/KOC (pH 7.4): 4423.94
Polar Surface Area: 0 Å2
Polarizability: 17.1±0.5 10-24cm3
Surface Tension: 22.1±3.0 dyne/cm
Molar Volume: 165.4±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) = 4.52

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 135.66 (Adapted Stein & Brown method)
 Melting Pt (deg C): -75.59 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 6.99 (Mean VP of Antoine & Grain methods)
 MP (exp database): -70 deg C
 BP (exp database): 143 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
 Water Solubility at 25 deg C (mg/L): 3.862
 log Kow used: 4.52 (estimated)
 no-melting pt equation used

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 54.063 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 6.49E-001 atm-m3/mole
 Group Method: 3.62E-001 atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]: 2.959E-001 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 4.52 (KowWin est)
 Log Kaw used: 1.424 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 3.096
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 0.6884
 Biowin2 (Non-Linear Model) : 0.7764
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 2.9246 (weeks )
 Biowin4 (Primary Survey Model) : 3.6685 (days-weeks )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.4612
 Biowin6 (MITI Non-Linear Model): 0.4855
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): 0.4288
 Ready Biodegradability Prediction: NO

 Hydrocarbon Biodegradation (BioHCwin v1.01):
 LOG BioHC Half-Life (days) : 0.3120
 BioHC Half-Life (days) : 2.0512

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
 Vapor pressure (liquid/subcooled): 859 Pa (6.44 mm Hg)
 Log Koa (Koawin est ): 3.096
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 3.49E-009 
 Octanol/air (Koa) model: 3.06E-010 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 1.26E-007 
 Mackay model : 2.8E-007 
 Octanol/air (Koa) model: 2.45E-008 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 141.0056 E-12 cm3/molecule-sec
 Half-Life = 0.076 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 0.910 Hrs
 Ozone Reaction:
 OVERALL Ozone Rate Constant = 44.200001 E-17 cm3/molecule-sec
 Half-Life = 0.026 Days (at 7E11 mol/cm3)
 Half-Life = 37.336 Min
 Reaction With Nitrate Radicals May Be Important!
 Fraction sorbed to airborne particulates (phi): 2.03E-007 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 656.7
 Log Koc: 2.817 

 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 = 2.782 (BCF = 605.6)
 log Kow used: 4.52 (estimated)

 Volatilization from Water:
 Henry LC: 0.362 atm-m3/mole (estimated by Group SAR Method)
 Half-Life from Model River: 1.139 hours
 Half-Life from Model Lake : 105.9 hours (4.412 days)

 Removal In Wastewater Treatment (recommended maximum 95%):
 Total removal: 99.48 percent
 Total biodegradation: 0.11 percent
 Total sludge adsorption: 34.33 percent
 Total to Air: 65.03 percent
 (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
 Mass Amount Half-Life Emissions
 (percent) (hr) (kg/hr)
 Air 0.342 0.464 1000 
 Water 41.5 360 1000 
 Soil 41.6 720 1000 
 Sediment 16.6 3.24e+003 0 
 Persistence Time: 147 hr




 

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