1H-phenalene-1,3(2H)-dione C13H8O2 structure

C13H8O2 structure
Molecular Formula C13H8O2
Average mass 196.201 Da
Density 1.3±0.1 g/cm3
Boiling Point 394.1±22.0 °C at 760 mmHg
Flash Point 147.7±19.3 °C
Molar Refractivity 56.5±0.3 cm3
Polarizability 22.4±0.5 10-24cm3
Surface Tension 61.5±3.0 dyne/cm
Molar Volume 145.6±3.0 cm3

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

Density: 1.3±0.1 g/cm3
Boiling Point: 394.1±22.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 64.4±3.0 kJ/mol
Flash Point: 147.7±19.3 °C
Index of Refraction: 1.704
Molar Refractivity: 56.5±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 2.38
ACD/LogD (pH 5.5):
ACD/BCF (pH 5.5):
ACD/KOC (pH 5.5):
ACD/LogD (pH 7.4):
ACD/BCF (pH 7.4):
ACD/KOC (pH 7.4):
Polar Surface Area: 34 Å2
Polarizability: 22.4±0.5 10-24cm3
Surface Tension: 61.5±3.0 dyne/cm
Molar Volume: 145.6±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) = 1.93

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 363.00 (Adapted Stein & Brown method)
 Melting Pt (deg C): 125.19 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 6.5E-006 (Modified Grain method)
 Subcooled liquid VP: 6.47E-005 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): 80.34
 log Kow used: 1.93 (estimated)
 no-melting pt equation used

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 1088.6 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 5.79E-010 atm-m3/mole
 Group Method: Incomplete
 Henrys LC [VP/WSol estimate using EPI values]: 2.089E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 1.93 (KowWin est)
 Log Kaw used: -7.626 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 9.556
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 0.6678
 Biowin2 (Non-Linear Model) : 0.3355
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 2.7206 (weeks-months)
 Biowin4 (Primary Survey Model) : 3.5202 (days-weeks )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.4329
 Biowin6 (MITI Non-Linear Model): 0.3742
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): -0.6403
 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): 0.00863 Pa (6.47E-005 mm Hg)
 Log Koa (Koawin est ): 9.556
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 0.000348 
 Octanol/air (Koa) model: 0.000883 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 0.0124 
 Mackay model : 0.0271 
 Octanol/air (Koa) model: 0.066 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 8.8249 E-12 cm3/molecule-sec
 Half-Life = 1.212 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 14.544 Hrs
 Ozone Reaction:
 No Ozone Reaction Estimation
 Fraction sorbed to airborne particulates (phi): 0.0197 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 98.65
 Log Koc: 1.994 

 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 = -0.056 (BCF = 0.8781)
 log Kow used: 1.93 (estimated)

 Volatilization from Water:
 Henry LC: 5.79E-010 atm-m3/mole (estimated by Bond SAR Method)
 Half-Life from Model River: 1.416E+006 hours (5.902E+004 days)
 Half-Life from Model Lake : 1.545E+007 hours (6.438E+005 days)

 Removal In Wastewater Treatment:
 Total removal: 2.19 percent
 Total biodegradation: 0.09 percent
 Total sludge adsorption: 2.09 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 0.00576 29.1 1000 
 Water 24.4 900 1000 
 Soil 75.5 1.8e+003 1000 
 Sediment 0.0869 8.1e+003 0 
 Persistence Time: 1.38e+003 hr




 

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