1,2-bis(2-chloroethoxy)ethane C6H12Cl2O2 structure

C6H12Cl2O2 structure
Molecular Formula C6H12Cl2O2
Average mass 187.064 Da
Density 1.1±0.1 g/cm3
Boiling Point 230.0±0.0 °C at 760 mmHg
Flash Point 121.1±0.0 °C
Molar Refractivity 43.0±0.3 cm3
Polarizability 17.1±0.5 10-24cm3
Surface Tension 31.7±3.0 dyne/cm
Molar Volume 163.1±3.0 cm3

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

Density: 1.1±0.1 g/cm3
Boiling Point: 230.0±0.0 °C at 760 mmHg
Vapour Pressure: 0.1±0.4 mmHg at 25°C
Enthalpy of Vaporization: 44.8±3.0 kJ/mol
Flash Point: 121.1±0.0 °C
Index of Refraction: 1.441
Molar Refractivity: 43.0±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 0
ACD/LogP: 0.83
ACD/LogD (pH 5.5): 1.45
ACD/BCF (pH 5.5): 7.44
ACD/KOC (pH 5.5): 146.37
ACD/LogD (pH 7.4): 1.45
ACD/BCF (pH 7.4): 7.44
ACD/KOC (pH 7.4): 146.37
Polar Surface Area: 18 Å2
Polarizability: 17.1±0.5 10-24cm3
Surface Tension: 31.7±3.0 dyne/cm
Molar Volume: 163.1±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) = 1.28

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 232.96 (Adapted Stein & Brown method)
 Melting Pt (deg C): 5.44 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 0.0704 (Mean VP of Antoine & Grain methods)
 MP (exp database): -31.5 deg C
 BP (exp database): 232 deg C
 VP (exp database): 6.00E-02 mm Hg at 20 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
 Water Solubility at 25 deg C (mg/L): 4080
 log Kow used: 1.28 (estimated)
 no-melting pt equation used
 Water Sol (Exper. database match) = 1.89e+004 mg/L (20 deg C)
 Exper. Ref: FLICK,EW (1991)

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 18789 mg/L
 Wat Sol (Exper. database match) = 18900.00
 Exper. Ref: FLICK,EW (1991)

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 2.93E-006 atm-m3/mole
 Group Method: 8.88E-010 atm-m3/mole
 Exper Database: 7.81E-07 atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]: 4.247E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 1.28 (KowWin est)
 Log Kaw used: -4.496 (exp database)
 Log Koa (KOAWIN v1.10 estimate): 5.776
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : -0.2590
 Biowin2 (Non-Linear Model) : 0.0000
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 2.4221 (weeks-months)
 Biowin4 (Primary Survey Model) : 3.3571 (days-weeks )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.4572
 Biowin6 (MITI Non-Linear Model): 0.1430
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): 0.4482
 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): 8 Pa (0.06 mm Hg)
 Log Koa (Koawin est ): 5.776
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 3.75E-007 
 Octanol/air (Koa) model: 1.47E-007 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 1.35E-005 
 Mackay model : 3E-005 
 Octanol/air (Koa) model: 1.17E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 8.8842 E-12 cm3/molecule-sec
 Half-Life = 1.204 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 14.447 Hrs
 Ozone Reaction:
 No Ozone Reaction Estimation
 Fraction sorbed to airborne particulates (phi): 2.18E-005 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 10
 Log Koc: 1.000 

 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 = 0.288 (BCF = 1.94)
 log Kow used: 1.28 (estimated)

 Volatilization from Water:
 Henry LC: 7.81E-007 atm-m3/mole (Henry experimental database)
 Half-Life from Model River: 1027 hours (42.78 days)
 Half-Life from Model Lake : 1.132E+004 hours (471.5 days)

 Removal In Wastewater Treatment:
 Total removal: 1.97 percent
 Total biodegradation: 0.09 percent
 Total sludge adsorption: 1.83 percent
 Total to Air: 0.04 percent
 (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
 Mass Amount Half-Life Emissions
 (percent) (hr) (kg/hr)
 Air 1.47 28.9 1000 
 Water 44.2 900 1000 
 Soil 54.2 1.8e+003 1000 
 Sediment 0.101 8.1e+003 0 
 Persistence Time: 671 hr




 

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