1,3-Bis(dichloromethyl)benzene C8H6Cl4 structure

C8H6Cl4 structure
Molecular Formula C8H6Cl4
Average mass 243.945 Da
Density 1.4±0.1 g/cm3
Boiling Point 291.4±35.0 °C at 760 mmHg
Flash Point 131.9±23.3 °C
Molar Refractivity 55.5±0.3 cm3
Polarizability 22.0±0.5 10-24cm3
Surface Tension 42.6±3.0 dyne/cm
Molar Volume 169.1±3.0 cm3

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

Density: 1.4±0.1 g/cm3
Boiling Point: 291.4±35.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 51.0±3.0 kJ/mol
Flash Point: 131.9±23.3 °C
Index of Refraction: 1.570
Molar Refractivity: 55.5±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 3.08
ACD/LogD (pH 5.5): 3.65
ACD/BCF (pH 5.5): 348.78
ACD/KOC (pH 5.5): 2299.15
ACD/LogD (pH 7.4): 3.65
ACD/BCF (pH 7.4): 348.78
ACD/KOC (pH 7.4): 2299.15
Polar Surface Area: 0 Å2
Polarizability: 22.0±0.5 10-24cm3
Surface Tension: 42.6±3.0 dyne/cm
Molar Volume: 169.1±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) = 3.96

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 286.17 (Adapted Stein & Brown method)
 Melting Pt (deg C): 44.41 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 0.0027 (Modified Grain method)
 Subcooled liquid VP: 0.00405 mm Hg (25 deg C, Mod-Grain method)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
 Water Solubility at 25 deg C (mg/L): 10.68
 log Kow used: 3.96 (estimated)
 no-melting pt equation used

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 10.17 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
 Class(es) found:
 Benzyl Halides

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 1.01E-004 atm-m3/mole
 Group Method: Incomplete
 Henrys LC [VP/WSol estimate using EPI values]: 8.115E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 3.96 (KowWin est)
 Log Kaw used: -2.384 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 6.344
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 0.1858
 Biowin2 (Non-Linear Model) : 0.0004
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 1.9674 (months )
 Biowin4 (Primary Survey Model) : 3.0933 (weeks )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.0041
 Biowin6 (MITI Non-Linear Model): 0.0023
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): 0.4619
 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): 0.54 Pa (0.00405 mm Hg)
 Log Koa (Koawin est ): 6.344
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 5.56E-006 
 Octanol/air (Koa) model: 5.42E-007 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 0.000201 
 Mackay model : 0.000444 
 Octanol/air (Koa) model: 4.34E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 2.6342 E-12 cm3/molecule-sec
 Half-Life = 4.060 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 48.725 Hrs
 Ozone Reaction:
 No Ozone Reaction Estimation
 Fraction sorbed to airborne particulates (phi): 0.000322 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 4036
 Log Koc: 3.606 

 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 = 2.347 (BCF = 222.1)
 log Kow used: 3.96 (estimated)

 Volatilization from Water:
 Henry LC: 0.000101 atm-m3/mole (estimated by Bond SAR Method)
 Half-Life from Model River: 10.65 hours
 Half-Life from Model Lake : 247.1 hours (10.3 days)

 Removal In Wastewater Treatment:
 Total removal: 31.26 percent
 Total biodegradation: 0.30 percent
 Total sludge adsorption: 27.43 percent
 Total to Air: 3.53 percent
 (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
 Mass Amount Half-Life Emissions
 (percent) (hr) (kg/hr)
 Air 1.65 97.4 1000 
 Water 9.91 1.44e+003 1000 
 Soil 85.7 2.88e+003 1000 
 Sediment 2.69 1.3e+004 0 
 Persistence Time: 1.57e+003 hr




 

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