Decalin C10H18 structure – Flashcards
Flashcard maker : Martha Hill
Contents
| Molecular Formula | C10H18 |
| Average mass | 138.250 Da |
| Density | 0.9±0.1 g/cm3 |
| Boiling Point | 190.9±7.0 °C at 760 mmHg |
| Flash Point | 57.2±0.0 °C |
| Molar Refractivity | 44.2±0.3 cm3 |
| Polarizability | 17.5±0.5 10-24cm3 |
| Surface Tension | 29.5±3.0 dyne/cm |
| Molar Volume | 158.4±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: | 190.9±7.0 °C at 760 mmHg |
| Vapour Pressure: | 0.7±0.2 mmHg at 25°C |
| Enthalpy of Vaporization: | 41.0±0.8 kJ/mol |
| Flash Point: | 57.2±0.0 °C |
| Index of Refraction: | 1.470 |
| Molar Refractivity: | 44.2±0.3 cm3 |
| #H bond acceptors: | 0 |
| #H bond donors: | 0 |
| #Freely Rotating Bonds: | 0 |
| #Rule of 5 Violations: | 0 |
| ACD/LogP: | 4.93 |
| ACD/LogD (pH 5.5): | 4.56 |
| ACD/BCF (pH 5.5): | 1722.16 |
| ACD/KOC (pH 5.5): | 7210.72 |
| ACD/LogD (pH 7.4): | 4.56 |
| ACD/BCF (pH 7.4): | 1722.16 |
| ACD/KOC (pH 7.4): | 7210.72 |
| Polar Surface Area: | 0 Å2 |
| Polarizability: | 17.5±0.5 10-24cm3 |
| Surface Tension: | 29.5±3.0 dyne/cm |
| Molar Volume: | 158.4±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) = 4.20 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 179.54 (Adapted Stein & Brown method) Melting Pt (deg C): -28.86 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.942 (Mean VP of Antoine & Grain methods) MP (exp database): -30.3 deg C BP (exp database): 187.3 deg C VP (exp database): 1.22E+00 mm Hg at 25 deg C Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 6.448 log Kow used: 4.20 (estimated) no-melting pt equation used Water Sol (Exper. database match) = 0.889 mg/L (25 deg C) Exper. Ref: YALKOWSKY,SH & DANNENFELSER,RM (1992) Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1.5307 mg/L Wat Sol (Exper. database match) = 0.89 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 : 3.49E-001 atm-m3/mole Group Method: 1.28E-001 atm-m3/mole Exper Database: 4.70E-01 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 2.658E-002 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.20 (KowWin est) Log Kaw used: 1.284 (exp database) Log Koa (KOAWIN v1.10 estimate): 2.916 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6817 Biowin2 (Non-Linear Model) : 0.7399 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.8936 (weeks ) Biowin4 (Primary Survey Model) : 3.6483 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.4835 Biowin6 (MITI Non-Linear Model): 0.5418 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.0451 Ready Biodegradability Prediction: NO Hydrocarbon Biodegradation (BioHCwin v1.01): LOG BioHC Half-Life (days) : 1.8360 BioHC Half-Life (days) : 68.5542 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]: Vapor pressure (liquid/subcooled): 163 Pa (1.22 mm Hg) Log Koa (Koawin est ): 2.916 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.84E-008 Octanol/air (Koa) model: 2.02E-010 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 6.66E-007 Mackay model : 1.48E-006 Octanol/air (Koa) model: 1.62E-008 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 18.5246 E-12 cm3/molecule-sec Half-Life = 0.577 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 6.929 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 1.07E-006 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1837 Log Koc: 3.264 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 = 2.531 (BCF = 339.8) log Kow used: 4.20 (estimated) Volatilization from Water: Henry LC: 0.47 atm-m3/mole (Henry experimental database) Half-Life from Model River: 1.201 hours Half-Life from Model Lake : 111.7 hours (4.654 days) Removal In Wastewater Treatment (recommended maximum 95%): Total removal: 99.55 percent Total biodegradation: 0.08 percent Total sludge adsorption: 23.34 percent Total to Air: 76.13 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 11 12.6 1000 Water 55 360 1000 Soil 23.2 720 1000 Sediment 10.8 3.24e+003 0 Persistence Time: 111 hr
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