Tetrachlorophthalic anhydride C8Cl4O3 structure

C8Cl4O3 structure
Molecular Formula C8Cl4O3
Average mass 285.896 Da
Density 1.9±0.1 g/cm3
Boiling Point 371.0±0.0 °C at 760 mmHg
Flash Point 161.6±25.5 °C
Molar Refractivity 55.3±0.3 cm3
Polarizability 21.9±0.5 10-24cm3
Surface Tension 67.9±3.0 dyne/cm
Molar Volume 150.4±3.0 cm3

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

Density: 1.9±0.1 g/cm3
Boiling Point: 371.0±0.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.8 mmHg at 25°C
Enthalpy of Vaporization: 61.8±3.0 kJ/mol
Flash Point: 161.6±25.5 °C
Index of Refraction: 1.656
Molar Refractivity: 55.3±0.3 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 3.56
ACD/LogD (pH 5.5): 3.79
ACD/BCF (pH 5.5): 450.07
ACD/KOC (pH 5.5): 2759.46
ACD/LogD (pH 7.4): 3.79
ACD/BCF (pH 7.4): 450.07
ACD/KOC (pH 7.4): 2759.46
Polar Surface Area: 43 Å2
Polarizability: 21.9±0.5 10-24cm3
Surface Tension: 67.9±3.0 dyne/cm
Molar Volume: 150.4±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) = 4.65

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 346.06 (Adapted Stein & Brown method)
 Melting Pt (deg C): 111.11 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 5.16E-007 (Modified Grain method)
 MP (exp database): 254.5 deg C
 Subcooled liquid VP: 0.000164 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): 1.594
 log Kow used: 4.65 (estimated)
 no-melting pt equation used

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 82.347 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 1.91E-006 atm-m3/mole
 Group Method: Incomplete
 Henrys LC [VP/WSol estimate using EPI values]: 1.218E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 4.65 (KowWin est)
 Log Kaw used: -4.107 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 8.757
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : -0.1182
 Biowin2 (Non-Linear Model) : 0.0001
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 1.7410 (recalcitrant)
 Biowin4 (Primary Survey Model) : 2.7739 (weeks )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : -0.1137
 Biowin6 (MITI Non-Linear Model): 0.0014
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): -0.7730
 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): 0.0219 Pa (0.000164 mm Hg)
 Log Koa (Koawin est ): 8.757
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 0.000137 
 Octanol/air (Koa) model: 0.00014 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 0.00493 
 Mackay model : 0.0109 
 Octanol/air (Koa) model: 0.0111 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 0.0316 E-12 cm3/molecule-sec
 Half-Life = 338.424 Days (12-hr day; 1.5E6 OH/cm3)
 Ozone Reaction:
 No Ozone Reaction Estimation
 Fraction sorbed to airborne particulates (phi): 0.00789 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 82.69
 Log Koc: 1.917 

 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 = 2.878 (BCF = 755.2)
 log Kow used: 4.65 (estimated)

 Volatilization from Water:
 Henry LC: 1.91E-006 atm-m3/mole (estimated by Bond SAR Method)
 Half-Life from Model River: 520 hours (21.67 days)
 Half-Life from Model Lake : 5815 hours (242.3 days)

 Removal In Wastewater Treatment:
 Total removal: 63.64 percent
 Total biodegradation: 0.58 percent
 Total sludge adsorption: 63.03 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 0.295 8.12e+003 1000 
 Water 4.33 4.32e+003 1000 
 Soil 85.9 8.64e+003 1000 
 Sediment 9.44 3.89e+004 0 
 Persistence Time: 6.55e+003 hr




 

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