3,3-Diethylhexane C10H22 structure – Flashcards
Flashcard maker : Sara Graham
| Molecular Formula | C10H22 |
| Average mass | 142.282 Da |
| Density | 0.7±0.1 g/cm3 |
| Boiling Point | 167.6±7.0 °C at 760 mmHg |
| Flash Point | 47.0±11.7 °C |
| Molar Refractivity | 48.3±0.3 cm3 |
| Polarizability | 19.2±0.5 10-24cm3 |
| Surface Tension | 23.2±3.0 dyne/cm |
| Molar Volume | 193.7±3.0 cm3 |
- Experimental data
- Predicted – ACD/Labs
- Predicted – EPISuite
- Predicted – ChemAxon
- Gas Chromatography
Predicted data is generated using the ACD/Labs Percepta Platform – PhysChem Module
| Density: | 0.7±0.1 g/cm3 |
| Boiling Point: | 167.6±7.0 °C at 760 mmHg |
| Vapour Pressure: | 2.2±0.1 mmHg at 25°C |
| Enthalpy of Vaporization: | 38.7±0.8 kJ/mol |
| Flash Point: | 47.0±11.7 °C |
| Index of Refraction: | 1.414 |
| Molar Refractivity: | 48.3±0.3 cm3 |
| #H bond acceptors: | 0 |
| #H bond donors: | 0 |
| #Freely Rotating Bonds: | 5 |
| #Rule of 5 Violations: | 1 |
| ACD/LogP: | 5.70 |
| ACD/LogD (pH 5.5): | 4.50 |
| ACD/BCF (pH 5.5): | 1558.03 |
| ACD/KOC (pH 5.5): | 6711.86 |
| ACD/LogD (pH 7.4): | 4.50 |
| ACD/BCF (pH 7.4): | 1558.03 |
| ACD/KOC (pH 7.4): | 6711.86 |
| Polar Surface Area: | 0 Å2 |
| Polarizability: | 19.2±0.5 10-24cm3 |
| Surface Tension: | 23.2±3.0 dyne/cm |
| Molar Volume: | 193.7±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) = 5.14 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 142.71 (Adapted Stein & Brown method) Melting Pt (deg C): -49.31 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.47 (Mean VP of Antoine & Grain methods) BP (exp database): 166.3 deg C Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 0.9675 log Kow used: 5.14 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.22572 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 5.30E+000 atm-m3/mole Group Method: 8.10E+000 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 4.780E-001 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.14 (KowWin est) Log Kaw used: 2.336 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 2.804 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.4959 Biowin2 (Non-Linear Model) : 0.3241 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.6726 (weeks-months) Biowin4 (Primary Survey Model) : 3.4890 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.6052 Biowin6 (MITI Non-Linear Model): 0.7393 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.3135 Ready Biodegradability Prediction: NO Hydrocarbon Biodegradation (BioHCwin v1.01): LOG BioHC Half-Life (days) : 1.1088 BioHC Half-Life (days) : 12.8457 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]: Vapor pressure (liquid/subcooled): 301 Pa (2.26 mm Hg) Log Koa (Koawin est ): 2.804 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 9.96E-009 Octanol/air (Koa) model: 1.56E-010 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 3.6E-007 Mackay model : 7.96E-007 Octanol/air (Koa) model: 1.25E-008 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 6.6774 E-12 cm3/molecule-sec Half-Life = 1.602 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 19.222 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 5.78E-007 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1397 Log Koc: 3.145 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 = 3.259 (BCF = 1815) log Kow used: 5.14 (estimated) Volatilization from Water: Henry LC: 5.3 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.217 hours Half-Life from Model Lake : 113.3 hours (4.721 days) Removal In Wastewater Treatment (recommended maximum 95%): Total removal: 99.97 percent Total biodegradation: 0.15 percent Total sludge adsorption: 50.71 percent Total to Air: 49.10 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 8.22 38.4 1000 Water 21 900 1000 Soil 5.85 1.8e+003 1000 Sediment 64.9 8.1e+003 0 Persistence Time: 362 hr
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