DPC C15H10O structure

C15H10O structure
Molecular Formula C15H10O
Average mass 206.239 Da
Density 1.2±0.1 g/cm3
Boiling Point 407.2±45.0 °C at 760 mmHg
Flash Point 182.7±23.7 °C
Molar Refractivity 62.5±0.3 cm3
Polarizability 24.8±0.5 10-24cm3
Surface Tension 53.9±3.0 dyne/cm
Molar Volume 167.4±3.0 cm3

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

Density: 1.2±0.1 g/cm3
Boiling Point: 407.2±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 65.9±3.0 kJ/mol
Flash Point: 182.7±23.7 °C
Index of Refraction: 1.669
Molar Refractivity: 62.5±0.3 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 3.78
ACD/LogD (pH 5.5): 3.46
ACD/BCF (pH 5.5): 252.56
ACD/KOC (pH 5.5): 1824.83
ACD/LogD (pH 7.4): 3.46
ACD/BCF (pH 7.4): 252.56
ACD/KOC (pH 7.4): 1824.83
Polar Surface Area: 17 Å2
Polarizability: 24.8±0.5 10-24cm3
Surface Tension: 53.9±3.0 dyne/cm
Molar Volume: 167.4±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) = 3.25

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 342.98 (Adapted Stein & Brown method)
 Melting Pt (deg C): 109.30 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 2.26E-005 (Modified Grain method)
 MP (exp database): 119 deg C
 Subcooled liquid VP: 0.000193 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): 67.58
 log Kow used: 3.25 (estimated)
 no-melting pt equation used

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 3.2077 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
 Class(es) found:
 Vinyl/Allyl Ketones

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 1.10E-008 atm-m3/mole
 Group Method: Incomplete
 Henrys LC [VP/WSol estimate using EPI values]: 9.076E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 3.25 (KowWin est)
 Log Kaw used: -6.347 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 9.597
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 0.9124
 Biowin2 (Non-Linear Model) : 0.9618
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 2.7649 (weeks )
 Biowin4 (Primary Survey Model) : 3.5377 (days-weeks )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.2985
 Biowin6 (MITI Non-Linear Model): 0.1988
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): -0.0737
 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): 0.0257 Pa (0.000193 mm Hg)
 Log Koa (Koawin est ): 9.597
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 0.000117 
 Octanol/air (Koa) model: 0.000971 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 0.00419 
 Mackay model : 0.00924 
 Octanol/air (Koa) model: 0.072 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 17.1413 E-12 cm3/molecule-sec
 Half-Life = 0.624 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 7.488 Hrs
 Ozone Reaction:
 OVERALL Ozone Rate Constant = 25.199999 E-17 cm3/molecule-sec
 Half-Life = 0.045 Days (at 7E11 mol/cm3)
 Half-Life = 1.091 Hrs
 Fraction sorbed to airborne particulates (phi): 0.00672 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 3665
 Log Koc: 3.564 

 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 = 1.806 (BCF = 63.93)
 log Kow used: 3.25 (estimated)

 Volatilization from Water:
 Henry LC: 1.1E-008 atm-m3/mole (estimated by Bond SAR Method)
 Half-Life from Model River: 7.644E+004 hours (3185 days)
 Half-Life from Model Lake : 8.34E+005 hours (3.475E+004 days)

 Removal In Wastewater Treatment:
 Total removal: 8.48 percent
 Total biodegradation: 0.15 percent
 Total sludge adsorption: 8.33 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 0.0676 1.02 1000 
 Water 22 360 1000 
 Soil 77.3 720 1000 
 Sediment 0.593 3.24e+003 0 
 Persistence Time: 539 hr




 

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