UNII:KEH0A3F75J C6H14O2 structure – Flashcards
Flashcard maker : Jazzlyn Sampson
Contents
- Experimental Melting Point:
- Experimental Boiling Point:
- Experimental Vapor Pressure:
- Experimental Flash Point:
- Experimental Freezing Point:
- Experimental Gravity:
- Experimental Refraction Index:
- Experimental Solubility:
- Appearance:
- Stability:
- Toxicity:
- Safety:
- First-Aid:
- Exposure Routes:
- Symptoms:
- Target Organs:
- Incompatibility:
- Personal Protection:
- Exposure Limits:
- Bio Activity:
- Retention Index (Kovats):
- Retention Index (Normal Alkane):
| Molecular Formula | C6H14O2 |
| Average mass | 118.174 Da |
| Density | 1.0±0.1 g/cm3 |
| Boiling Point | 197.5±0.0 °C at 760 mmHg |
| Flash Point | 93.9±0.0 °C |
| Molar Refractivity | 32.8±0.3 cm3 |
| Polarizability | 13.0±0.5 10-24cm3 |
| Surface Tension | 33.9±3.0 dyne/cm |
| Molar Volume | 123.0±3.0 cm3 |
- Experimental data
- Predicted – ACD/Labs
- Predicted – EPISuite
- Predicted – ChemAxon
- Experimental Physico-chemical Properties
- Miscellaneous
- Gas Chromatography
Predicted data is generated using the ACD/Labs Percepta Platform – PhysChem Module
| Density: | 1.0±0.1 g/cm3 |
| Boiling Point: | 197.5±0.0 °C at 760 mmHg |
| Vapour Pressure: | 0.1±0.8 mmHg at 25°C |
| Enthalpy of Vaporization: | 50.5±6.0 kJ/mol |
| Flash Point: | 93.9±0.0 °C |
| Index of Refraction: | 1.447 |
| Molar Refractivity: | 32.8±0.3 cm3 |
| #H bond acceptors: | 2 |
| #H bond donors: | 2 |
| #Freely Rotating Bonds: | 2 |
| #Rule of 5 Violations: | 0 |
| ACD/LogP: | 0.00 |
| ACD/LogD (pH 5.5): | 0.23 |
| ACD/BCF (pH 5.5): | 1.00 |
| ACD/KOC (pH 5.5): | 31.60 |
| ACD/LogD (pH 7.4): | 0.23 |
| ACD/BCF (pH 7.4): | 1.00 |
| ACD/KOC (pH 7.4): | 31.60 |
| Polar Surface Area: | 40 Å2 |
| Polarizability: | 13.0±0.5 10-24cm3 |
| Surface Tension: | 33.9±3.0 dyne/cm |
| Molar Volume: | 123.0±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) = 0.58 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 180.94 (Adapted Stein & Brown method) Melting Pt (deg C): -7.37 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.0583 (Mean VP of Antoine & Grain methods) MP (exp database): -50 deg C BP (exp database): 198 deg C VP (exp database): 1.30E-02 mm Hg at 25 deg C Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 3.256e+004 log Kow used: 0.58 (estimated) no-melting pt equation used Water Sol (Exper. database match) = 1e+006 mg/L ( deg C) Exper. Ref: RIDDICK,JA ET AL. (1986) Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 8.2704e+005 mg/L Wat Sol (Exper. database match) = 1000000.00 Exper. Ref: RIDDICK,JA ET AL. (1986) ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 4.06E-007 atm-m3/mole Group Method: 3.97E-010 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 2.784E-007 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 0.58 (KowWin est) Log Kaw used: -4.780 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 5.360 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6661 Biowin2 (Non-Linear Model) : 0.6737 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.8859 (weeks ) Biowin4 (Primary Survey Model) : 3.6532 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.5893 Biowin6 (MITI Non-Linear Model): 0.7120 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.2560 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): 1.73 Pa (0.013 mm Hg) Log Koa (Koawin est ): 5.360 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.73E-006 Octanol/air (Koa) model: 5.62E-008 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 6.25E-005 Mackay model : 0.000138 Octanol/air (Koa) model: 4.5E-006 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 14.1981 E-12 cm3/molecule-sec Half-Life = 0.753 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 9.040 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.0001 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1 Log Koc: 0.000 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 = 0.500 (BCF = 3.162) log Kow used: 0.58 (estimated) Volatilization from Water: Henry LC: 4.06E-007 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1569 hours (65.37 days) Half-Life from Model Lake : 1.721E+004 hours (716.9 days) Removal In Wastewater Treatment: Total removal: 1.88 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.77 percent Total to Air: 0.02 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 1.74 18.1 1000 Water 44.5 360 1000 Soil 53.7 720 1000 Sediment 0.0843 3.24e+003 0 Persistence Time: 376 hr
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