1H,3H-Benzo[5,10]anthra[2,1,9-def]isochromene-1,3-dione C22H10O3 structure

C22H10O3 structure
Molecular Formula C22H10O3
Average mass 322.313 Da
Density 1.5±0.1 g/cm3
Boiling Point 612.8±24.0 °C at 760 mmHg
Flash Point 320.9±20.1 °C
Molar Refractivity 99.7±0.3 cm3
Polarizability 39.5±0.5 10-24cm3
Surface Tension 84.5±3.0 dyne/cm
Molar Volume 209.2±3.0 cm3

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

Density: 1.5±0.1 g/cm3
Boiling Point: 612.8±24.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.8 mmHg at 25°C
Enthalpy of Vaporization: 91.0±3.0 kJ/mol
Flash Point: 320.9±20.1 °C
Index of Refraction: 1.932
Molar Refractivity: 99.7±0.3 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 4.71
ACD/LogD (pH 5.5): 5.00
ACD/BCF (pH 5.5): 3735.23
ACD/KOC (pH 5.5): 12550.44
ACD/LogD (pH 7.4): 5.00
ACD/BCF (pH 7.4): 3735.23
ACD/KOC (pH 7.4): 12550.44
Polar Surface Area: 43 Å2
Polarizability: 39.5±0.5 10-24cm3
Surface Tension: 84.5±3.0 dyne/cm
Molar Volume: 209.2±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) = 6.18

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 527.53 (Adapted Stein & Brown method)
 Melting Pt (deg C): 225.46 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 3.89E-011 (Modified Grain method)
 Subcooled liquid VP: 5.48E-009 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): 0.003681
 log Kow used: 6.18 (estimated)
 no-melting pt equation used

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 0.025147 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 9.54E-010 atm-m3/mole
 Group Method: Incomplete
 Henrys LC [VP/WSol estimate using EPI values]: 4.482E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 6.18 (KowWin est)
 Log Kaw used: -7.409 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 13.589
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : -0.0632
 Biowin2 (Non-Linear Model) : 0.0000
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 1.6875 (recalcitrant)
 Biowin4 (Primary Survey Model) : 2.6805 (weeks-months)
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : -0.1646
 Biowin6 (MITI Non-Linear Model): 0.0038
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): -0.1182
 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): 7.31E-007 Pa (5.48E-009 mm Hg)
 Log Koa (Koawin est ): 13.589
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 4.11 
 Octanol/air (Koa) model: 9.53 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 0.993 
 Mackay model : 0.997 
 Octanol/air (Koa) model: 0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 19.2119 E-12 cm3/molecule-sec
 Half-Life = 0.557 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 6.681 Hrs
 Ozone Reaction:
 No Ozone Reaction Estimation
 Fraction sorbed to airborne particulates (phi): 0.995 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 5.372E+004
 Log Koc: 4.730 

 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 = 4.062 (BCF = 1.154e+004)
 log Kow used: 6.18 (estimated)

 Volatilization from Water:
 Henry LC: 9.54E-010 atm-m3/mole (estimated by Bond SAR Method)
 Half-Life from Model River: 1.102E+006 hours (4.591E+004 days)
 Half-Life from Model Lake : 1.202E+007 hours (5.008E+005 days)

 Removal In Wastewater Treatment:
 Total removal: 92.79 percent
 Total biodegradation: 0.77 percent
 Total sludge adsorption: 92.01 percent
 Total to Air: 0.00 percent
 (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
 Mass Amount Half-Life Emissions
 (percent) (hr) (kg/hr)
 Air 0.0297 13.4 1000 
 Water 1.18 4.32e+003 1000 
 Soil 51.4 8.64e+003 1000 
 Sediment 47.4 3.89e+004 0 
 Persistence Time: 1.1e+004 hr




 

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