1,1,2,2-Tetrachloropropane C3H4Cl4 structure – Flashcards
Flashcard maker : Paula Corcoran
| Molecular Formula | C3H4Cl4 |
| Average mass | 181.876 Da |
| Density | 1.5±0.1 g/cm3 |
| Boiling Point | 153.9±8.0 °C at 760 mmHg |
| Flash Point | 45.9±15.8 °C |
| Molar Refractivity | 35.3±0.3 cm3 |
| Polarizability | 14.0±0.5 10-24cm3 |
| Surface Tension | 33.2±3.0 dyne/cm |
| Molar Volume | 124.0±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: | 1.5±0.1 g/cm3 |
| Boiling Point: | 153.9±8.0 °C at 760 mmHg |
| Vapour Pressure: | 4.2±0.3 mmHg at 25°C |
| Enthalpy of Vaporization: | 37.5±3.0 kJ/mol |
| Flash Point: | 45.9±15.8 °C |
| Index of Refraction: | 1.481 |
| Molar Refractivity: | 35.3±0.3 cm3 |
| #H bond acceptors: | 0 |
| #H bond donors: | 0 |
| #Freely Rotating Bonds: | 1 |
| #Rule of 5 Violations: | 0 |
| ACD/LogP: | 2.52 |
| ACD/LogD (pH 5.5): | 2.88 |
| ACD/BCF (pH 5.5): | 91.53 |
| ACD/KOC (pH 5.5): | 882.47 |
| ACD/LogD (pH 7.4): | 2.88 |
| ACD/BCF (pH 7.4): | 91.53 |
| ACD/KOC (pH 7.4): | 882.47 |
| Polar Surface Area: | 0 Å2 |
| Polarizability: | 14.0±0.5 10-24cm3 |
| Surface Tension: | 33.2±3.0 dyne/cm |
| Molar Volume: | 124.0±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) = 3.35 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 139.10 (Adapted Stein & Brown method) Melting Pt (deg C): -37.47 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.49 (Mean VP of Antoine & Grain methods) BP (exp database): 153 deg C Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 74.15 log Kow used: 3.35 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 287.58 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.00E-003 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.126E-002 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.35 (KowWin est) Log Kaw used: -1.087 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 4.437 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.0315 Biowin2 (Non-Linear Model) : 0.0002 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.8924 (months ) Biowin4 (Primary Survey Model) : 3.0295 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1928 Biowin6 (MITI Non-Linear Model): 0.0069 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.1978 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): 424 Pa (3.18 mm Hg) Log Koa (Koawin est ): 4.437 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 7.08E-009 Octanol/air (Koa) model: 6.71E-009 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 2.56E-007 Mackay model : 5.66E-007 Octanol/air (Koa) model: 5.37E-007 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 0.1040 E-12 cm3/molecule-sec Half-Life = 102.812 Days (12-hr day; 1.5E6 OH/cm3) Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 4.11E-007 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 154.4 Log Koc: 2.189 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 1.469E+000 L/mol-sec Kb Half-Life at pH 8: 5.462 days Kb Half-Life at pH 7: 54.621 days Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 1.880 (BCF = 75.88) log Kow used: 3.35 (estimated) Volatilization from Water: Henry LC: 0.002 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.771 hours Half-Life from Model Lake : 132.4 hours (5.517 days) Removal In Wastewater Treatment: Total removal: 48.86 percent Total biodegradation: 0.10 percent Total sludge adsorption: 7.79 percent Total to Air: 40.97 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 10 2.47e+003 1000 Water 13 1.44e+003 1000 Soil 76.2 2.88e+003 1000 Sediment 0.769 1.3e+004 0 Persistence Time: 710 hr
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