Triethylene glycol C6H14O4 structure – Flashcards
Flashcard maker : Aiden Boyd
Contents
| Molecular Formula | C6H14O4 |
| Average mass | 150.173 Da |
| Density | 1.1±0.1 g/cm3 |
| Boiling Point | 288.0±0.0 °C at 760 mmHg |
| Flash Point | 165.6±0.0 °C |
| Molar Refractivity | 36.4±0.3 cm3 |
| Polarizability | 14.4±0.5 10-24cm3 |
| Surface Tension | 41.6±3.0 dyne/cm |
| Molar Volume | 135.3±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: | 1.1±0.1 g/cm3 |
| Boiling Point: | 288.0±0.0 °C at 760 mmHg |
| Vapour Pressure: | 0.0±1.3 mmHg at 25°C |
| Enthalpy of Vaporization: | 61.2±6.0 kJ/mol |
| Flash Point: | 165.6±0.0 °C |
| Index of Refraction: | 1.451 |
| Molar Refractivity: | 36.4±0.3 cm3 |
| #H bond acceptors: | 4 |
| #H bond donors: | 2 |
| #Freely Rotating Bonds: | 7 |
| #Rule of 5 Violations: | 0 |
| ACD/LogP: | -1.87 |
| ACD/LogD (pH 5.5): | -1.24 |
| ACD/BCF (pH 5.5): | 1.00 |
| ACD/KOC (pH 5.5): | 5.07 |
| ACD/LogD (pH 7.4): | -1.24 |
| ACD/BCF (pH 7.4): | 1.00 |
| ACD/KOC (pH 7.4): | 5.07 |
| Polar Surface Area: | 59 Å2 |
| Polarizability: | 14.4±0.5 10-24cm3 |
| Surface Tension: | 41.6±3.0 dyne/cm |
| Molar Volume: | 135.3±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) = -1.75 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 270.06 (Adapted Stein & Brown method) Melting Pt (deg C): 47.17 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.000199 (Modified Grain method) MP (exp database): -7 deg C BP (exp database): 285 deg C VP (exp database): 1.32E-03 mm Hg at 25 deg C Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 1e+006 log Kow used: -1.75 (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) = 1e+006 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 : 3.16E-011 atm-m3/mole Group Method: 2.56E-016 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 3.932E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: -1.75 (KowWin est) Log Kaw used: -8.889 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 7.139 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.2988 Biowin2 (Non-Linear Model) : 0.0230 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 3.1699 (weeks ) Biowin4 (Primary Survey Model) : 3.8705 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.8871 Biowin6 (MITI Non-Linear Model): 0.9283 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.7430 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): 0.176 Pa (0.00132 mm Hg) Log Koa (Koawin est ): 7.139 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.7E-005 Octanol/air (Koa) model: 3.38E-006 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.000615 Mackay model : 0.00136 Octanol/air (Koa) model: 0.00027 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 36.3529 E-12 cm3/molecule-sec Half-Life = 0.294 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 3.531 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.000989 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 10 Log Koc: 1.000 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: -1.75 (estimated) Volatilization from Water: Henry LC: 3.16E-011 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.271E+007 hours (9.461E+005 days) Half-Life from Model Lake : 2.477E+008 hours (1.032E+007 days) Removal In Wastewater Treatment: Total removal: 1.85 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.75 percent Total to Air: 0.00 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.000746 7.06 1000 Water 39 360 1000 Soil 60.9 720 1000 Sediment 0.0713 3.24e+003 0 Persistence Time: 579 hr
