1,1,2,2-Tetrachloro(2H2)ethane C2D2Cl4 structure

C2D2Cl4 structure
Molecular Formula C2D2Cl4
Average mass 169.862 Da
Density 1.6±0.1 g/cm3
Boiling Point 142.0±8.0 °C at 760 mmHg
Flash Point 42.6±15.8 °C
Molar Refractivity 30.6±0.3 cm3
Polarizability 12.1±0.5 10-24cm3
Surface Tension 33.9±3.0 dyne/cm
Molar Volume 107.8±3.0 cm3

Predicted data is generated using the ACD/Labs Percepta Platform – PhysChem Module

Density: 1.6±0.1 g/cm3
Boiling Point: 142.0±8.0 °C at 760 mmHg
Vapour Pressure: 7.1±0.3 mmHg at 25°C
Enthalpy of Vaporization: 37.6±0.0 kJ/mol
Flash Point: 42.6±15.8 °C
Index of Refraction: 1.480
Molar Refractivity: 30.6±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 2.17
ACD/LogD (pH 5.5): 2.51
ACD/BCF (pH 5.5): 47.84
ACD/KOC (pH 5.5): 554.66
ACD/LogD (pH 7.4): 2.51
ACD/BCF (pH 7.4): 47.84
ACD/KOC (pH 7.4): 554.66
Polar Surface Area: 0 Å2
Polarizability: 12.1±0.5 10-24cm3
Surface Tension: 33.9±3.0 dyne/cm
Molar Volume: 107.8±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) = 2.19
 Log Kow (Exper. database match) = 2.39
 Exper. Ref: Hansch,C et al. (1995)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 149.90 (Adapted Stein & Brown method)
 Melting Pt (deg C): -48.66 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 4.72 (Mean VP of Antoine & Grain methods)
 MP (exp database): -43.8 deg C
 BP (exp database): 146.5 deg C
 VP (exp database): 1.33E+01 mm Hg at 25 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
 Water Solubility at 25 deg C (mg/L): 572.7
 log Kow used: 2.39 (expkow database)
 no-melting pt equation used
 Water Sol (Exper. database match) = 2830 mg/L (25 deg C)
 Exper. Ref: HORVATH,AL ET AL. (1999)
 Water Sol (Exper. database match) = 2870 mg/L (25 deg C)
 Exper. Ref: STEPHEN,H & STEPHEN,T (1963)

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 1854.8 mg/L
 Wat Sol (Exper. database match) = 2830.00
 Exper. Ref: HORVATH,AL ET AL. (1999)
 Wat Sol (Exper. database match) = 2870.00
 Exper. Ref: STEPHEN,H & STEPHEN,T (1963)

 ECOSAR Class Program (ECOSAR v0.99h):
 Class(es) found:
 Neutral Organics

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 1.51E-003 atm-m3/mole
 Group Method: 5.35E-005 atm-m3/mole
 Exper Database: 3.67E-04 atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]: 1.820E-003 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 2.39 (exp database)
 Log Kaw used: -1.824 (exp database)
 Log Koa (KOAWIN v1.10 estimate): 4.214
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 0.2221
 Biowin2 (Non-Linear Model) : 0.0011
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 2.1355 (months )
 Biowin4 (Primary Survey Model) : 3.2031 (weeks )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.1158
 Biowin6 (MITI Non-Linear Model): 0.0062
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): 0.4458
 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): 1.77E+003 Pa (13.3 mm Hg)
 Log Koa (Koawin est ): 4.214
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 1.69E-009 
 Octanol/air (Koa) model: 4.02E-009 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 6.11E-008 
 Mackay model : 1.35E-007 
 Octanol/air (Koa) model: 3.21E-007 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 0.2017 E-12 cm3/molecule-sec
 Half-Life = 53.030 Days (12-hr day; 1.5E6 OH/cm3)
 Ozone Reaction:
 No Ozone Reaction Estimation
 Fraction sorbed to airborne particulates (phi): 9.82E-008 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 106.8
 Log Koc: 2.029 

 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 = 1.140 (BCF = 13.81)
 log Kow used: 2.39 (expkow database)

 Volatilization from Water:
 Henry LC: 0.000367 atm-m3/mole (Henry experimental database)
 Half-Life from Model River: 3.389 hours
 Half-Life from Model Lake : 145.6 hours (6.067 days)

 Removal In Wastewater Treatment:
 Total removal: 16.68 percent
 Total biodegradation: 0.09 percent
 Total sludge adsorption: 2.44 percent
 Total to Air: 14.15 percent
 (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
 Mass Amount Half-Life Emissions
 (percent) (hr) (kg/hr)
 Air 11.9 1.03e+003 1000 
 Water 22.5 1.44e+003 1000 
 Soil 65.4 2.88e+003 1000 
 Sediment 0.158 1.3e+004 0 
 Persistence Time: 568 hr


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