b-Naphthoquinone C10H6O2 structure

C10H6O2 structure
Molecular Formula C10H6O2
Average mass 158.153 Da
Density 1.3±0.1 g/cm3
Boiling Point 296.1±33.0 °C at 760 mmHg
Flash Point 117.4±11.0 °C
Molar Refractivity 42.9±0.3 cm3
Polarizability 17.0±0.5 10-24cm3
Surface Tension 52.9±3.0 dyne/cm
Molar Volume 122.6±3.0 cm3

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

Density: 1.3±0.1 g/cm3
Boiling Point: 296.1±33.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 53.6±3.0 kJ/mol
Flash Point: 117.4±11.0 °C
Index of Refraction: 1.617
Molar Refractivity: 42.9±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 1.48
ACD/LogD (pH 5.5): 1.44
ACD/BCF (pH 5.5): 7.32
ACD/KOC (pH 5.5): 144.76
ACD/LogD (pH 7.4): 1.44
ACD/BCF (pH 7.4): 7.32
ACD/KOC (pH 7.4): 144.76
Polar Surface Area: 34 Å2
Polarizability: 17.0±0.5 10-24cm3
Surface Tension: 52.9±3.0 dyne/cm
Molar Volume: 122.6±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) = 2.11

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 301.23 (Adapted Stein & Brown method)
 Melting Pt (deg C): 82.85 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 0.000108 (Modified Grain method)
 MP (exp database): 146 deg C
 Subcooled liquid VP: 0.00183 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): 1101
 log Kow used: 2.11 (estimated)
 no-melting pt equation used

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 236.02 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 4.19E-009 atm-m3/mole
 Group Method: Incomplete
 Henrys LC [VP/WSol estimate using EPI values]: 2.041E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 2.11 (KowWin est)
 Log Kaw used: -6.766 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 8.876
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 0.6723
 Biowin2 (Non-Linear Model) : 0.6820
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 2.8497 (weeks )
 Biowin4 (Primary Survey Model) : 3.6196 (days-weeks )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.2869
 Biowin6 (MITI Non-Linear Model): 0.1820
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): 0.3073
 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): 0.244 Pa (0.00183 mm Hg)
 Log Koa (Koawin est ): 8.876
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 1.23E-005 
 Octanol/air (Koa) model: 0.000185 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 0.000444 
 Mackay model : 0.000983 
 Octanol/air (Koa) model: 0.0145 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 12.9511 E-12 cm3/molecule-sec
 Half-Life = 0.826 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 9.911 Hrs
 Ozone Reaction:
 OVERALL Ozone Rate Constant = 2.100000 E-17 cm3/molecule-sec
 Half-Life = 0.546 Days (at 7E11 mol/cm3)
 Half-Life = 13.097 Hrs
 Fraction sorbed to airborne particulates (phi): 0.000713 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 19.99
 Log Koc: 1.301 

 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 = 0.925 (BCF = 8.411)
 log Kow used: 2.11 (estimated)

 Volatilization from Water:
 Henry LC: 4.19E-009 atm-m3/mole (estimated by Bond SAR Method)
 Half-Life from Model River: 1.757E+005 hours (7322 days)
 Half-Life from Model Lake : 1.917E+006 hours (7.988E+004 days)

 Removal In Wastewater Treatment:
 Total removal: 2.36 percent
 Total biodegradation: 0.10 percent
 Total sludge adsorption: 2.26 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 0.072 7.89 1000 
 Water 22.4 360 1000 
 Soil 77.4 720 1000 
 Sediment 0.0898 3.24e+003 0 
 Persistence Time: 679 hr




 

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