UNII:212JQJ15PS C8H12 structure – Flashcards
Flashcard maker : Sonia Kelly
Contents
| Molecular Formula | C8H12 |
| Average mass | 108.181 Da |
| Density | 0.9±0.1 g/cm3 |
| Boiling Point | 128.9±20.0 °C at 760 mmHg |
| Flash Point | 20.0±0.0 °C |
| Molar Refractivity | 38.1±0.3 cm3 |
| Polarizability | 15.1±0.5 10-24cm3 |
| Surface Tension | 31.8±3.0 dyne/cm |
| Molar Volume | 120.6±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: | 0.9±0.1 g/cm3 |
| Boiling Point: | 128.9±20.0 °C at 760 mmHg |
| Vapour Pressure: | 12.7±0.1 mmHg at 25°C |
| Enthalpy of Vaporization: | 35.1±0.8 kJ/mol |
| Flash Point: | 20.0±0.0 °C |
| Index of Refraction: | 1.544 |
| Molar Refractivity: | 38.1±0.3 cm3 |
| #H bond acceptors: | 0 |
| #H bond donors: | 0 |
| #Freely Rotating Bonds: | 1 |
| #Rule of 5 Violations: | 0 |
| ACD/LogP: | 3.31 |
| ACD/LogD (pH 5.5): | 3.34 |
| ACD/BCF (pH 5.5): | 204.53 |
| ACD/KOC (pH 5.5): | 1569.10 |
| ACD/LogD (pH 7.4): | 3.34 |
| ACD/BCF (pH 7.4): | 204.53 |
| ACD/KOC (pH 7.4): | 1569.10 |
| Polar Surface Area: | 0 Å2 |
| Polarizability: | 15.1±0.5 10-24cm3 |
| Surface Tension: | 31.8±3.0 dyne/cm |
| Molar Volume: | 120.6±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) = 3.73 Log Kow (Exper. database match) = 3.93 Exper. Ref: Chem Inspect Test Inst (1992) Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 131.43 (Adapted Stein & Brown method) Melting Pt (deg C): -61.89 (Mean or Weighted MP) VP(mm Hg,25 deg C): 13.4 (Mean VP of Antoine & Grain methods) MP (exp database): -108.9 deg C BP (exp database): 128 deg C VP (exp database): 1.57E+01 mm Hg at 25 deg C Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 14.1 log Kow used: 3.93 (expkow database) no-melting pt equation used Water Sol (Exper. database match) = 50 mg/L (25 deg C) Exper. Ref: YALKOWSKY,SH & DANNENFELSER,RM (1992) Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 154.76 mg/L Wat Sol (Exper. database match) = 50.00 Exper. Ref: YALKOWSKY,SH & DANNENFELSER,RM (1992) ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.55E-001 atm-m3/mole Group Method: Incomplete Exper Database: 4.48E-02 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 1.353E-001 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.93 (exp database) Log Kaw used: 0.263 (exp database) Log Koa (KOAWIN v1.10 estimate): 3.667 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6960 Biowin2 (Non-Linear Model) : 0.8134 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.9601 (weeks ) Biowin4 (Primary Survey Model) : 3.6917 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.4929 Biowin6 (MITI Non-Linear Model): 0.5313 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.1479 Ready Biodegradability Prediction: NO Hydrocarbon Biodegradation (BioHCwin v1.01): LOG BioHC Half-Life (days) : 0.7501 BioHC Half-Life (days) : 5.6246 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]: Vapor pressure (liquid/subcooled): 2.09E+003 Pa (15.7 mm Hg) Log Koa (Koawin est ): 3.667 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.43E-009 Octanol/air (Koa) model: 1.14E-009 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 5.18E-008 Mackay model : 1.15E-007 Octanol/air (Koa) model: 9.12E-008 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 89.3457 E-12 cm3/molecule-sec Half-Life = 0.120 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.437 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 21.200001 E-17 cm3/molecule-sec Half-Life = 0.054 Days (at 7E11 mol/cm3) Half-Life = 1.297 Hrs Fraction sorbed to airborne particulates (phi): 8.32E-008 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 517.8 Log Koc: 2.714 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 = 2.326 (BCF = 211.9) log Kow used: 3.93 (expkow database) Volatilization from Water: Henry LC: 0.0448 atm-m3/mole (Henry experimental database) Half-Life from Model River: 1.075 hours Half-Life from Model Lake : 98.94 hours (4.122 days) Removal In Wastewater Treatment (recommended maximum 95%): Total removal: 95.23 percent Total biodegradation: 0.07 percent Total sludge adsorption: 16.00 percent Total to Air: 79.16 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.519 0.894 1000 Water 35 360 1000 Soil 60.6 720 1000 Sediment 3.83 3.24e+003 0 Persistence Time: 176 hr
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