UNII:BI845A018T C13H22O2 structure – Flashcards
Flashcard maker : Joel Boykin
Contents
| Molecular Formula | C13H22O2 |
| Average mass | 210.313 Da |
| Density | 0.9±0.1 g/cm3 |
| Boiling Point | 247.0±9.0 °C at 760 mmHg |
| Flash Point | 73.4±17.1 °C |
| Molar Refractivity | 63.6±0.3 cm3 |
| Polarizability | 25.2±0.5 10-24cm3 |
| Surface Tension | 28.1±3.0 dyne/cm |
| Molar Volume | 235.2±3.0 cm3 |
- Experimental data
- Predicted – ACD/Labs
- Predicted – EPISuite
- Predicted – ChemAxon
- Predicted – Mcule
- Experimental Physico-chemical Properties
- Miscellaneous
- Gas Chromatography
Predicted data is generated using the ACD/Labs Percepta Platform – PhysChem Module
| Density: | 0.9±0.1 g/cm3 |
| Boiling Point: | 247.0±9.0 °C at 760 mmHg |
| Vapour Pressure: | 0.0±0.5 mmHg at 25°C |
| Enthalpy of Vaporization: | 48.4±3.0 kJ/mol |
| Flash Point: | 73.4±17.1 °C |
| Index of Refraction: | 1.454 |
| Molar Refractivity: | 63.6±0.3 cm3 |
| #H bond acceptors: | 2 |
| #H bond donors: | 0 |
| #Freely Rotating Bonds: | 7 |
| #Rule of 5 Violations: | 0 |
| ACD/LogP: | 4.36 |
| ACD/LogD (pH 5.5): | 4.20 |
| ACD/BCF (pH 5.5): | 922.91 |
| ACD/KOC (pH 5.5): | 4613.83 |
| ACD/LogD (pH 7.4): | 4.20 |
| ACD/BCF (pH 7.4): | 922.91 |
| ACD/KOC (pH 7.4): | 4613.83 |
| Polar Surface Area: | 26 Å2 |
| Polarizability: | 25.2±0.5 10-24cm3 |
| Surface Tension: | 28.1±3.0 dyne/cm |
| Molar Volume: | 235.2±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) = 4.88 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 247.05 (Adapted Stein & Brown method) Melting Pt (deg C): 8.82 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.0319 (Mean VP of Antoine & Grain methods) Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 2.643 log Kow used: 4.88 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 12.638 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.31E-003 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.340E-003 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.88 (KowWin est) Log Kaw used: -1.025 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 5.905 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6377 Biowin2 (Non-Linear Model) : 0.9152 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.6625 (weeks-months) Biowin4 (Primary Survey Model) : 3.6198 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.6724 Biowin6 (MITI Non-Linear Model): 0.6856 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.1393 Ready Biodegradability Prediction: NO Hydrocarbon Biodegradation (BioHCwin v1.01): Structure incompatible with current estimation method! Sorption to aerosols (25 Dec C)[AEROWIN v1.00]: Vapor pressure (liquid/subcooled): 4.13 Pa (0.031 mm Hg) Log Koa (Koawin est ): 5.905 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 7.26E-007 Octanol/air (Koa) model: 1.97E-007 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 2.62E-005 Mackay model : 5.81E-005 Octanol/air (Koa) model: 1.58E-005 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 116.6580 E-12 cm3/molecule-sec Half-Life = 0.092 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.100 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 43.174999 E-17 cm3/molecule-sec Half-Life = 0.027 Days (at 7E11 mol/cm3) Half-Life = 38.222 Min Fraction sorbed to airborne particulates (phi): 4.21E-005 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1001 Log Koc: 3.000 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 3.891E-002 L/mol-sec Kb Half-Life at pH 8: 206.149 days Kb Half-Life at pH 7: 5.644 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 3.056 (BCF = 1137) log Kow used: 4.88 (estimated) Volatilization from Water: Henry LC: 0.00231 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.847 hours Half-Life from Model Lake : 141.8 hours (5.907 days) Removal In Wastewater Treatment: Total removal: 80.50 percent Total biodegradation: 0.51 percent Total sludge adsorption: 65.46 percent Total to Air: 14.52 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.0346 0.494 1000 Water 7.65 900 1000 Soil 78.9 1.8e+003 1000 Sediment 13.5 8.1e+003 0 Persistence Time: 1.06e+003 hr
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