bis(2-chloroethyl) 2-chloroethylphosphonate C6H12Cl3O3P structure

C6H12Cl3O3P structure
Molecular Formula C6H12Cl3O3P
Average mass 269.490 Da
Density 1.4±0.1 g/cm3
Boiling Point 339.2±37.0 °C at 760 mmHg
Flash Point 224.7±34.1 °C
Molar Refractivity 54.8±0.3 cm3
Polarizability 21.7±0.5 10-24cm3
Surface Tension 39.4±3.0 dyne/cm
Molar Volume 198.6±3.0 cm3

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

Density: 1.4±0.1 g/cm3
Boiling Point: 339.2±37.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.7 mmHg at 25°C
Enthalpy of Vaporization: 56.0±3.0 kJ/mol
Flash Point: 224.7±34.1 °C
Index of Refraction: 1.464
Molar Refractivity: 54.8±0.3 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 0
ACD/LogP: 0.88
ACD/LogD (pH 5.5): 1.40
ACD/BCF (pH 5.5): 6.87
ACD/KOC (pH 5.5): 138.32
ACD/LogD (pH 7.4): 1.40
ACD/BCF (pH 7.4): 6.87
ACD/KOC (pH 7.4): 138.32
Polar Surface Area: 45 Å2
Polarizability: 21.7±0.5 10-24cm3
Surface Tension: 39.4±3.0 dyne/cm
Molar Volume: 198.6±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) = 1.65

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 339.45 (Adapted Stein & Brown method)
 Melting Pt (deg C): 60.19 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 0.00011 (Modified Grain method)
 BP (exp database): 170.2 @ 5 mm Hg deg C
 Subcooled liquid VP: 0.000234 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): 717.2
 log Kow used: 1.65 (estimated)
 no-melting pt equation used

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 12751 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
 Class(es) found:
 Esters
 Esters (phosphate)

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 1.28E-007 atm-m3/mole
 Group Method: Incomplete
 Henrys LC [VP/WSol estimate using EPI values]: 5.439E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 1.65 (KowWin est)
 Log Kaw used: -5.281 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 6.931
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 0.2851
 Biowin2 (Non-Linear Model) : 0.0017
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 2.0841 (months )
 Biowin4 (Primary Survey Model) : 3.1571 (weeks )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.2102
 Biowin6 (MITI Non-Linear Model): 0.0100
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): 0.9480
 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): 0.0312 Pa (0.000234 mm Hg)
 Log Koa (Koawin est ): 6.931
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 9.62E-005 
 Octanol/air (Koa) model: 2.09E-006 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 0.00346 
 Mackay model : 0.00763 
 Octanol/air (Koa) model: 0.000168 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 15.4317 E-12 cm3/molecule-sec
 Half-Life = 0.693 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 8.317 Hrs
 Ozone Reaction:
 No Ozone Reaction Estimation
 Fraction sorbed to airborne particulates (phi): 0.00555 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 163.1
 Log Koc: 2.213 

 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 = 0.570 (BCF = 3.719)
 log Kow used: 1.65 (estimated)

 Volatilization from Water:
 Henry LC: 1.28E-007 atm-m3/mole (estimated by Bond SAR Method)
 Half-Life from Model River: 7511 hours (312.9 days)
 Half-Life from Model Lake : 8.207E+004 hours (3420 days)

 Removal In Wastewater Treatment:
 Total removal: 2.03 percent
 Total biodegradation: 0.09 percent
 Total sludge adsorption: 1.93 percent
 Total to Air: 0.01 percent
 (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
 Mass Amount Half-Life Emissions
 (percent) (hr) (kg/hr)
 Air 0.472 16.6 1000 
 Water 36.1 1.44e+003 1000 
 Soil 63.3 2.88e+003 1000 
 Sediment 0.102 1.3e+004 0 
 Persistence Time: 1.07e+003 hr




 

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