3,7-Dimethyloctyl acetate C12H24O2 structure – Flashcards
Flashcard maker : Sara Graham
| Molecular Formula | C12H24O2 |
| Average mass | 200.318 Da |
| Density | 0.9±0.1 g/cm3 |
| Boiling Point | 222.0±8.0 °C at 760 mmHg |
| Flash Point | 91.8±5.4 °C |
| Molar Refractivity | 59.3±0.3 cm3 |
| Polarizability | 23.5±0.5 10-24cm3 |
| Surface Tension | 27.6±3.0 dyne/cm |
| Molar Volume | 230.9±3.0 cm3 |
- Experimental data
- Predicted – ACD/Labs
- Predicted – EPISuite
- Predicted – ChemAxon
- Experimental Physico-chemical Properties
- Gas Chromatography
Predicted data is generated using the ACD/Labs Percepta Platform – PhysChem Module
| Density: | 0.9±0.1 g/cm3 |
| Boiling Point: | 222.0±8.0 °C at 760 mmHg |
| Vapour Pressure: | 0.1±0.4 mmHg at 25°C |
| Enthalpy of Vaporization: | 45.8±3.0 kJ/mol |
| Flash Point: | 91.8±5.4 °C |
| Index of Refraction: | 1.428 |
| Molar Refractivity: | 59.3±0.3 cm3 |
| #H bond acceptors: | 2 |
| #H bond donors: | 0 |
| #Freely Rotating Bonds: | 8 |
| #Rule of 5 Violations: | 0 |
| ACD/LogP: | 4.59 |
| ACD/LogD (pH 5.5): | 4.55 |
| ACD/BCF (pH 5.5): | 1679.97 |
| ACD/KOC (pH 5.5): | 7083.85 |
| ACD/LogD (pH 7.4): | 4.55 |
| ACD/BCF (pH 7.4): | 1679.97 |
| ACD/KOC (pH 7.4): | 7083.85 |
| Polar Surface Area: | 26 Å2 |
| Polarizability: | 23.5±0.5 10-24cm3 |
| Surface Tension: | 27.6±3.0 dyne/cm |
| Molar Volume: | 230.9±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) = 4.65 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 225.84 (Adapted Stein & Brown method) Melting Pt (deg C): -8.81 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.097 (Mean VP of Antoine & Grain methods) Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 4.696 log Kow used: 4.65 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 12.574 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.25E-003 atm-m3/mole Group Method: 3.62E-003 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 5.444E-003 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.65 (KowWin est) Log Kaw used: -1.036 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 5.686 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8264 Biowin2 (Non-Linear Model) : 0.9858 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.8967 (weeks ) Biowin4 (Primary Survey Model) : 3.7877 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.6073 Biowin6 (MITI Non-Linear Model): 0.7711 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.4879 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): 12.1 Pa (0.091 mm Hg) Log Koa (Koawin est ): 5.686 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 2.47E-007 Octanol/air (Koa) model: 1.19E-007 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 8.93E-006 Mackay model : 1.98E-005 Octanol/air (Koa) model: 9.53E-006 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 13.3555 E-12 cm3/molecule-sec Half-Life = 0.801 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 9.610 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 1.44E-005 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 604.3 Log Koc: 2.781 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 1.025E-001 L/mol-sec Kb Half-Life at pH 8: 78.232 days Kb Half-Life at pH 7: 2.142 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 2.877 (BCF = 754.1) log Kow used: 4.65 (estimated) Volatilization from Water: Henry LC: 0.00362 atm-m3/mole (estimated by Group SAR Method) Half-Life from Model River: 1.673 hours Half-Life from Model Lake : 136.9 hours (5.705 days) Removal In Wastewater Treatment: Total removal: 79.00 percent Total biodegradation: 0.38 percent Total sludge adsorption: 52.50 percent Total to Air: 26.11 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 2.39 19.2 1000 Water 14.2 360 1000 Soil 75.8 720 1000 Sediment 7.57 3.24e+003 0 Persistence Time: 441 hr
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