UNII:8F58KSV2GP C14H20O2 structure

C14H20O2 structure
Molecular Formula C14H20O2
Average mass 220.307 Da
Density 1.0±0.1 g/cm3
Boiling Point 287.1±9.0 °C at 760 mmHg
Flash Point 101.5±17.1 °C
Molar Refractivity 65.6±0.3 cm3
Polarizability 26.0±0.5 10-24cm3
Surface Tension 32.9±3.0 dyne/cm
Molar Volume 225.7±3.0 cm3

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

Density: 1.0±0.1 g/cm3
Boiling Point: 287.1±9.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 52.6±3.0 kJ/mol
Flash Point: 101.5±17.1 °C
Index of Refraction: 1.493
Molar Refractivity: 65.6±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 4.18
ACD/LogD (pH 5.5): 4.16
ACD/BCF (pH 5.5): 847.32
ACD/KOC (pH 5.5): 4340.07
ACD/LogD (pH 7.4): 4.16
ACD/BCF (pH 7.4): 847.32
ACD/KOC (pH 7.4): 4340.07
Polar Surface Area: 26 Å2
Polarizability: 26.0±0.5 10-24cm3
Surface Tension: 32.9±3.0 dyne/cm
Molar Volume: 225.7±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) = 4.45
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
Boiling Pt (deg C): 281.88 (Adapted Stein & Brown method)
Melting Pt (deg C): 38.29 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.00385 (Modified Grain method)
Subcooled liquid VP: 0.00508 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): 5.478
log Kow used: 4.45 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 7.3367 mg/L
ECOSAR Class Program (ECOSAR v0.99h):
Class(es) found:
Esters
Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
Bond Method : 4.85E-005 atm-m3/mole
Group Method: Incomplete
Henrys LC [VP/WSol estimate using EPI values]: 2.037E-004 atm-m3/mole
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 4.45 (KowWin est)
Log Kaw used: -2.703 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 7.153
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.9262
Biowin2 (Non-Linear Model) : 0.9940
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.7028 (weeks-months)
Biowin4 (Primary Survey Model) : 3.6218 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.3188
Biowin6 (MITI Non-Linear Model): 0.3117
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.0611
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): 0.677 Pa (0.00508 mm Hg)
Log Koa (Koawin est ): 7.153
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 4.43E-006 
Octanol/air (Koa) model: 3.49E-006 
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.00016 
Mackay model : 0.000354 
Octanol/air (Koa) model: 0.000279 
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 10.6863 E-12 cm3/molecule-sec
Half-Life = 1.001 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 12.011 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi): 0.000257 (Junge,Mackay)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (PCKOCWIN v1.66):
Koc : 2110
Log Koc: 3.324 
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
Total Kb for pH > 8 at 25 deg C : 3.285E-002 L/mol-sec
Kb Half-Life at pH 8: 244.164 days 
Kb Half-Life at pH 7: 6.685 years 
Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
Log BCF from regression-based method = 2.723 (BCF = 528.6)
log Kow used: 4.45 (estimated)
Volatilization from Water:
Henry LC: 4.85E-005 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 19.43 hours
Half-Life from Model Lake : 336.4 hours (14.02 days)
Removal In Wastewater Treatment:
Total removal: 54.12 percent
Total biodegradation: 0.50 percent
Total sludge adsorption: 52.50 percent
Total to Air: 1.13 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.893 24 1000 
Water 13.4 900 1000 
Soil 76.8 1.8e+003 1000 
Sediment 8.96 8.1e+003 0 
Persistence Time: 1.12e+003 hr

Click to predict properties on the Chemicalize site

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