1,2-Dichlorohexane C6H12Cl2 structure – Flashcards
Flashcard maker : Alden Wolfe
| Molecular Formula | C6H12Cl2 |
| Average mass | 155.066 Da |
| Density | 1.0±0.1 g/cm3 |
| Boiling Point | 173.7±8.0 °C at 760 mmHg |
| Flash Point | 56.6±14.6 °C |
| Molar Refractivity | 39.5±0.3 cm3 |
| Polarizability | 15.7±0.5 10-24cm3 |
| Surface Tension | 27.5±3.0 dyne/cm |
| Molar Volume | 150.7±3.0 cm3 |
- Experimental data
- Predicted – ACD/Labs
- Predicted – EPISuite
- Predicted – ChemAxon
- Gas Chromatography
Predicted data is generated using the ACD/Labs Percepta Platform – PhysChem Module
| Density: | 1.0±0.1 g/cm3 |
| Boiling Point: | 173.7±8.0 °C at 760 mmHg |
| Vapour Pressure: | 1.7±0.3 mmHg at 25°C |
| Enthalpy of Vaporization: | 39.3±3.0 kJ/mol |
| Flash Point: | 56.6±14.6 °C |
| Index of Refraction: | 1.437 |
| Molar Refractivity: | 39.5±0.3 cm3 |
| #H bond acceptors: | 0 |
| #H bond donors: | 0 |
| #Freely Rotating Bonds: | 4 |
| #Rule of 5 Violations: | 0 |
| ACD/LogP: | 3.36 |
| ACD/LogD (pH 5.5): | 3.35 |
| ACD/BCF (pH 5.5): | 206.66 |
| ACD/KOC (pH 5.5): | 1580.77 |
| ACD/LogD (pH 7.4): | 3.35 |
| ACD/BCF (pH 7.4): | 206.66 |
| ACD/KOC (pH 7.4): | 1580.77 |
| Polar Surface Area: | 0 Å2 |
| Polarizability: | 15.7±0.5 10-24cm3 |
| Surface Tension: | 27.5±3.0 dyne/cm |
| Molar Volume: | 150.7±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) = 3.72 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 169.05 (Adapted Stein & Brown method) Melting Pt (deg C): -42.95 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.35 (Mean VP of Antoine & Grain methods) BP (exp database): 173 deg C Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 47.71 log Kow used: 3.72 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 73.701 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.77E-002 atm-m3/mole Group Method: 8.88E-004 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 5.773E-003 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.72 (KowWin est) Log Kaw used: 0.188 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 3.532 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.5594 Biowin2 (Non-Linear Model) : 0.2582 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.8085 (weeks ) Biowin4 (Primary Survey Model) : 3.6919 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.4004 Biowin6 (MITI Non-Linear Model): 0.1692 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.3476 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): 164 Pa (1.23 mm Hg) Log Koa (Koawin est ): 3.532 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.83E-008 Octanol/air (Koa) model: 8.36E-010 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 6.61E-007 Mackay model : 1.46E-006 Octanol/air (Koa) model: 6.68E-008 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 3.5969 E-12 cm3/molecule-sec Half-Life = 2.974 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 35.684 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 1.06E-006 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 445 Log Koc: 2.648 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 3.803E-007 L/mol-sec Kb Half-Life at pH 8: 5.775E+004 years Kb Half-Life at pH 7: 5.775E+005 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 2.166 (BCF = 146.7) log Kow used: 3.72 (estimated) Volatilization from Water: Henry LC: 0.000888 atm-m3/mole (estimated by Group SAR Method) Half-Life from Model River: 2.092 hours Half-Life from Model Lake : 127.2 hours (5.301 days) Removal In Wastewater Treatment: Total removal: 39.33 percent Total biodegradation: 0.19 percent Total sludge adsorption: 16.69 percent Total to Air: 22.45 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 5.89 71.4 1000 Water 16.4 360 1000 Soil 76.5 720 1000 Sediment 1.15 3.24e+003 0 Persistence Time: 420 hr
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