Perfluorooctanoic Acid C8HF15O2 structure – Flashcards
Flashcard maker : Daphne Armenta
Contents
| Molecular Formula | C8HF15O2 |
| Average mass | 414.068 Da |
| Density | 1.7±0.1 g/cm3 |
| Boiling Point | 188.0±0.0 °C at 760 mmHg |
| Flash Point | 62.1±25.9 °C |
| Molar Refractivity | 42.9±0.3 cm3 |
| Polarizability | 17.0±0.5 10-24cm3 |
| Surface Tension | 16.8±3.0 dyne/cm |
| Molar Volume | 237.3±3.0 cm3 |
- Experimental data
- Predicted – ACD/Labs
- Predicted – EPISuite
- Predicted – ChemAxon
- Predicted – Mcule
- Experimental Physico-chemical Properties
- Predicted Physico-chemical Properties
- Miscellaneous
- Gas Chromatography
Predicted data is generated using the ACD/Labs Percepta Platform – PhysChem Module
| Density: | 1.7±0.1 g/cm3 |
| Boiling Point: | 188.0±0.0 °C at 760 mmHg |
| Vapour Pressure: | 0.3±0.7 mmHg at 25°C |
| Enthalpy of Vaporization: | 46.8±6.0 kJ/mol |
| Flash Point: | 62.1±25.9 °C |
| Index of Refraction: | 1.289 |
| Molar Refractivity: | 42.9±0.3 cm3 |
| #H bond acceptors: | 2 |
| #H bond donors: | 1 |
| #Freely Rotating Bonds: | 7 |
| #Rule of 5 Violations: | 1 |
| ACD/LogP: | 7.75 |
| ACD/LogD (pH 5.5): | 1.85 |
| ACD/BCF (pH 5.5): | 1.90 |
| ACD/KOC (pH 5.5): | 4.81 |
| ACD/LogD (pH 7.4): | 1.82 |
| ACD/BCF (pH 7.4): | 1.80 |
| ACD/KOC (pH 7.4): | 4.55 |
| Polar Surface Area: | 37 Å2 |
| Polarizability: | 17.0±0.5 10-24cm3 |
| Surface Tension: | 16.8±3.0 dyne/cm |
| Molar Volume: | 237.3±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) = 6.30 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 203.77 (Adapted Stein & Brown method) Melting Pt (deg C): 27.28 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.145 (Modified Grain method) MP (exp database): 55 deg C BP (exp database): 189 @ 736 mm Hg deg C VP (exp database): 5.25E-01 mm Hg at 25 deg C Subcooled liquid VP: 1.04 mm Hg (25 deg C, exp database VP ) Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 0.02595 log Kow used: 6.30 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.0020683 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics-acid Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 9.08E-002 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.044E+000 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 6.30 (KowWin est) Log Kaw used: 0.570 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 5.730 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -1.0009 Biowin2 (Non-Linear Model) : 0.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 0.8631 (recalcitrant) Biowin4 (Primary Survey Model) : 2.4409 (weeks-months) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3278 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.9825 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): 139 Pa (1.04 mm Hg) Log Koa (Koawin est ): 5.730 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 2.16E-008 Octanol/air (Koa) model: 1.32E-007 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 7.81E-007 Mackay model : 1.73E-006 Octanol/air (Koa) model: 1.05E-005 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 0.5200 E-12 cm3/molecule-sec Half-Life = 20.569 Days (12-hr day; 1.5E6 OH/cm3) Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 1.26E-006 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 2.662E+004 Log Koc: 4.425 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 = 1.750 (BCF = 56.23) log Kow used: 6.30 (estimated) Volatilization from Water: Henry LC: 0.0908 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.09 hours Half-Life from Model Lake : 193.4 hours (8.059 days) Removal In Wastewater Treatment (recommended maximum 95%): Total removal: 96.21 percent Total biodegradation: 0.50 percent Total sludge adsorption: 77.31 percent Total to Air: 18.40 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.581 494 1000 Water 1.15 4.32e+003 1000 Soil 45.9 8.64e+003 1000 Sediment 52.4 3.89e+004 0 Persistence Time: 7.34e+003 hr
