1-Ethoxyhexane C8H18O structure – Flashcards
Flashcard maker : Deacon Kirby
| Molecular Formula | C8H18O |
| Average mass | 130.228 Da |
| Density | 0.8±0.1 g/cm3 |
| Boiling Point | 135.5±0.0 °C at 760 mmHg |
| Flash Point | 31.2±5.7 °C |
| Molar Refractivity | 40.9±0.3 cm3 |
| Polarizability | 16.2±0.5 10-24cm3 |
| Surface Tension | 24.1±3.0 dyne/cm |
| Molar Volume | 167.0±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: | 0.8±0.1 g/cm3 |
| Boiling Point: | 135.5±0.0 °C at 760 mmHg |
| Vapour Pressure: | 9.5±0.2 mmHg at 25°C |
| Enthalpy of Vaporization: | 35.8±3.0 kJ/mol |
| Flash Point: | 31.2±5.7 °C |
| Index of Refraction: | 1.404 |
| Molar Refractivity: | 40.9±0.3 cm3 |
| #H bond acceptors: | 1 |
| #H bond donors: | 0 |
| #Freely Rotating Bonds: | 6 |
| #Rule of 5 Violations: | 0 |
| ACD/LogP: | 3.11 |
| ACD/LogD (pH 5.5): | 3.20 |
| ACD/BCF (pH 5.5): | 160.41 |
| ACD/KOC (pH 5.5): | 1318.58 |
| ACD/LogD (pH 7.4): | 3.20 |
| ACD/BCF (pH 7.4): | 160.41 |
| ACD/KOC (pH 7.4): | 1318.58 |
| Polar Surface Area: | 9 Å2 |
| Polarizability: | 16.2±0.5 10-24cm3 |
| Surface Tension: | 24.1±3.0 dyne/cm |
| Molar Volume: | 167.0±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) = 3.01 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 143.56 (Adapted Stein & Brown method) Melting Pt (deg C): -50.42 (Mean or Weighted MP) VP(mm Hg,25 deg C): 6.99 (Mean VP of Antoine & Grain methods) BP (exp database): 143 deg C Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 244.9 log Kow used: 3.01 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 594.12 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 4.72E-003 atm-m3/mole Group Method: 3.62E-003 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 4.891E-003 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.01 (KowWin est) Log Kaw used: -0.715 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 3.725 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.4466 Biowin2 (Non-Linear Model) : 0.3950 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 3.2010 (weeks ) Biowin4 (Primary Survey Model) : 3.9192 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.6235 Biowin6 (MITI Non-Linear Model): 0.7815 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.2579 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): 859 Pa (6.44 mm Hg) Log Koa (Koawin est ): 3.725 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 3.49E-009 Octanol/air (Koa) model: 1.3E-009 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1.26E-007 Mackay model : 2.8E-007 Octanol/air (Koa) model: 1.04E-007 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 21.3443 E-12 cm3/molecule-sec Half-Life = 0.501 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 6.013 Hrs Ozone Reaction: No Ozone Reaction Estimation 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 : 50.86 Log Koc: 1.706 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 = 1.620 (BCF = 41.73) log Kow used: 3.01 (estimated) Volatilization from Water: Henry LC: 0.00362 atm-m3/mole (estimated by Group SAR Method) Half-Life from Model River: 1.349 hours Half-Life from Model Lake : 110.4 hours (4.6 days) Removal In Wastewater Treatment: Total removal: 60.41 percent Total biodegradation: 0.07 percent Total sludge adsorption: 3.85 percent Total to Air: 56.50 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 4.71 12 1000 Water 30 360 1000 Soil 64.8 720 1000 Sediment 0.51 3.24e+003 0 Persistence Time: 213 hr
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