UNII:E59L8NAX9O C12H22O structure – Flashcards
Flashcard maker : Marta Browning
| Molecular Formula | C12H22O |
| Average mass | 182.303 Da |
| Density | 1.0±0.1 g/cm3 |
| Boiling Point | 283.9±8.0 °C at 760 mmHg |
| Flash Point | 118.6±10.9 °C |
| Molar Refractivity | 55.0±0.3 cm3 |
| Polarizability | 21.8±0.5 10-24cm3 |
| Surface Tension | 37.2±3.0 dyne/cm |
| Molar Volume | 183.5±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: | 1.0±0.1 g/cm3 |
| Boiling Point: | 283.9±8.0 °C at 760 mmHg |
| Vapour Pressure: | 0.0±1.3 mmHg at 25°C |
| Enthalpy of Vaporization: | 60.7±6.0 kJ/mol |
| Flash Point: | 118.6±10.9 °C |
| Index of Refraction: | 1.511 |
| Molar Refractivity: | 55.0±0.3 cm3 |
| #H bond acceptors: | 1 |
| #H bond donors: | 1 |
| #Freely Rotating Bonds: | 1 |
| #Rule of 5 Violations: | 0 |
| ACD/LogP: | 3.89 |
| ACD/LogD (pH 5.5): | 3.31 |
| ACD/BCF (pH 5.5): | 192.04 |
| ACD/KOC (pH 5.5): | 1499.89 |
| ACD/LogD (pH 7.4): | 3.31 |
| ACD/BCF (pH 7.4): | 192.04 |
| ACD/KOC (pH 7.4): | 1499.89 |
| Polar Surface Area: | 20 Å2 |
| Polarizability: | 21.8±0.5 10-24cm3 |
| Surface Tension: | 37.2±3.0 dyne/cm |
| Molar Volume: | 183.5±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) = 4.32 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 277.43 (Adapted Stein & Brown method) Melting Pt (deg C): 35.75 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.000454 (Modified Grain method) Subcooled liquid VP: 0.000568 mm Hg (25 deg C, Mod-Grain method) Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 35.19 log Kow used: 4.32 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 353.33 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.18E-005 atm-m3/mole Group Method: 4.88E-006 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 3.095E-006 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.32 (KowWin est) Log Kaw used: -3.317 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 7.637 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8195 Biowin2 (Non-Linear Model) : 0.8231 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.9563 (weeks ) Biowin4 (Primary Survey Model) : 3.7142 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.5458 Biowin6 (MITI Non-Linear Model): 0.5018 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.0071 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): 0.0757 Pa (0.000568 mm Hg) Log Koa (Koawin est ): 7.637 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 3.96E-005 Octanol/air (Koa) model: 1.06E-005 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.00143 Mackay model : 0.00316 Octanol/air (Koa) model: 0.000851 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 30.3502 E-12 cm3/molecule-sec Half-Life = 0.352 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 4.229 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.00229 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 312.6 Log Koc: 2.495 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 = 2.630 (BCF = 426.4) log Kow used: 4.32 (estimated) Volatilization from Water: Henry LC: 4.88E-006 atm-m3/mole (estimated by Group SAR Method) Half-Life from Model River: 163.4 hours (6.807 days) Half-Life from Model Lake : 1895 hours (78.98 days) Removal In Wastewater Treatment: Total removal: 46.45 percent Total biodegradation: 0.45 percent Total sludge adsorption: 45.86 percent Total to Air: 0.14 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.742 8.46 1000 Water 22.6 360 1000 Soil 70.9 720 1000 Sediment 5.8 3.24e+003 0 Persistence Time: 491 hr
