UNII:V71N032XUM C10H16O2 structure

C10H16O2 structure
Molecular Formula C10H16O2
Average mass 168.233 Da
Density 1.0±0.1 g/cm3
Boiling Point 285.6±40.0 °C at 760 mmHg
Flash Point 119.9±19.9 °C
Molar Refractivity 47.6±0.3 cm3
Polarizability 18.9±0.5 10-24cm3
Surface Tension 37.5±3.0 dyne/cm
Molar Volume 161.3±3.0 cm3

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

Density: 1.0±0.1 g/cm3
Boiling Point: 285.6±40.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 60.9±6.0 kJ/mol
Flash Point: 119.9±19.9 °C
Index of Refraction: 1.501
Molar Refractivity: 47.6±0.3 cm3
#H bond acceptors: 2
#H bond donors: 1
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 2.17
ACD/LogD (pH 5.5): 1.79
ACD/BCF (pH 5.5): 13.56
ACD/KOC (pH 5.5): 224.89
ACD/LogD (pH 7.4): 1.79
ACD/BCF (pH 7.4): 13.39
ACD/KOC (pH 7.4): 222.09
Polar Surface Area: 37 Å2
Polarizability: 18.9±0.5 10-24cm3
Surface Tension: 37.5±3.0 dyne/cm
Molar Volume: 161.3±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) = 3.11
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
Boiling Pt (deg C): 294.21 (Adapted Stein & Brown method)
Melting Pt (deg C): 67.32 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 7.83E-005 (Modified Grain method)
Subcooled liquid VP: 0.000195 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): 139.7
log Kow used: 3.11 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 7.565 mg/L
ECOSAR Class Program (ECOSAR v0.99h):
Class(es) found:
Vinyl/Allyl Ketones
Vinyl/Allyl Alcohols
Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
Bond Method : 1.09E-004 atm-m3/mole
Group Method: Incomplete
Henrys LC [VP/WSol estimate using EPI values]: 1.241E-007 atm-m3/mole
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 3.11 (KowWin est)
Log Kaw used: -2.351 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 5.461
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.8330
Biowin2 (Non-Linear Model) : 0.7832
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.9649 (weeks )
Biowin4 (Primary Survey Model) : 3.7122 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.4930
Biowin6 (MITI Non-Linear Model): 0.4523
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.0282
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): 0.026 Pa (0.000195 mm Hg)
Log Koa (Koawin est ): 5.461
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 0.000115 
Octanol/air (Koa) model: 7.1E-008 
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.00415 
Mackay model : 0.00915 
Octanol/air (Koa) model: 5.68E-006 
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 109.3638 E-12 cm3/molecule-sec
Half-Life = 0.098 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 1.174 Hrs
Ozone Reaction:
OVERALL Ozone Rate Constant = 7.393750 E-17 cm3/molecule-sec
Half-Life = 0.155 Days (at 7E11 mol/cm3)
Half-Life = 3.720 Hrs
Fraction sorbed to airborne particulates (phi): 0.00665 (Junge,Mackay)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (PCKOCWIN v1.66):
Koc : 10
Log Koc: 1.000 
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 = 1.691 (BCF = 49.11)
log Kow used: 3.11 (estimated)
Volatilization from Water:
Henry LC: 0.000109 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 8.291 hours
Half-Life from Model Lake : 199.2 hours (8.3 days)
Removal In Wastewater Treatment:
Total removal: 11.54 percent
Total biodegradation: 0.13 percent
Total sludge adsorption: 6.42 percent
Total to Air: 4.99 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.201 1.44 1000 
Water 21.8 360 1000 
Soil 77.6 720 1000 
Sediment 0.448 3.24e+003 0 
Persistence Time: 422 hr

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