2-Methylheptanal C_{8}H_{16}O structure
Molecular Formula | C_{8}H_{16}O |
Average mass | 128.212 Da |
Density | 0.8±0.1 g/cm^{3} |
Boiling Point | 163.0±8.0 °C at 760 mmHg |
Flash Point | 46.2±5.4 °C |
Molar Refractivity | 39.3±0.3 cm^{3} |
Polarizability | 15.6±0.5 10^{-24}cm^{3} |
Surface Tension | 25.8±3.0 dyne/cm |
Molar Volume | 158.3±3.0 cm^{3} |
- Gas Chromatography
Predicted data is generated using the ACD/Labs Percepta Platform – PhysChem Module
Density: | 0.8±0.1 g/cm^{3} |
Boiling Point: | 163.0±8.0 °C at 760 mmHg |
Vapour Pressure: | 2.1±0.3 mmHg at 25°C |
Enthalpy of Vaporization: | 40.0±3.0 kJ/mol |
Flash Point: | 46.2±5.4 °C |
Index of Refraction: | 1.410 |
Molar Refractivity: | 39.3±0.3 cm^{3} |
#H bond acceptors: | 1 |
#H bond donors: | 0 |
#Freely Rotating Bonds: | 5 |
#Rule of 5 Violations: | 0 |
Predicted data is generated using the US Environmental Protection Agency’s EPISuite™
Log Octanol-Water Partition Coef (SRC): Log Kow (KOWWIN v1.67 estimate) = 2.71 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 163.14 (Adapted Stein & Brown method) Melting Pt (deg C): -42.32 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.17 (Mean VP of Antoine & Grain methods) Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 455.6 log Kow used: 2.71 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1394.1 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aldehydes Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.71E-004 atm-m3/mole Group Method: 7.39E-004 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 8.036E-004 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.71 (KowWin est) Log Kaw used: -1.819 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 4.529 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.0796 Biowin2 (Non-Linear Model) : 1.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 3.2365 (weeks ) Biowin4 (Primary Survey Model) : 4.1285 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.8899 Biowin6 (MITI Non-Linear Model): 0.9618 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.4199 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): 263 Pa (1.97 mm Hg) Log Koa (Koawin est ): 4.529 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.14E-008 Octanol/air (Koa) model: 8.3E-009 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 4.13E-007 Mackay model : 9.14E-007 Octanol/air (Koa) model: 6.64E-007 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 31.7026 E-12 cm3/molecule-sec Half-Life = 0.337 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 4.049 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 6.63E-007 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 51.78 Log Koc: 1.714 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 = 1.385 (BCF = 24.24) log Kow used: 2.71 (estimated) Volatilization from Water: Henry LC: 0.000739 atm-m3/mole (estimated by Group SAR Method) Half-Life from Model River: 2.053 hours Half-Life from Model Lake : 117.3 hours (4.889 days) Removal In Wastewater Treatment: Total removal: 26.70 percent Total biodegradation: 0.09 percent Total sludge adsorption: 3.19 percent Total to Air: 23.42 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 2.12 8.1 1000 Water 24.7 360 1000 Soil 72.9 720 1000 Sediment 0.245 3.24e+003 0 Persistence Time: 289 hr
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