4-Hydroxy-6-methyl-2-heptanone C8H16O2 structure

C8H16O2 structure
Molecular Formula C8H16O2
Average mass 144.211 Da
Density 0.9±0.1 g/cm3
Boiling Point 219.5±13.0 °C at 760 mmHg
Flash Point 88.0±12.4 °C
Molar Refractivity 40.6±0.3 cm3
Polarizability 16.1±0.5 10-24cm3
Surface Tension 30.7±3.0 dyne/cm
Molar Volume 156.0±3.0 cm3

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

Density: 0.9±0.1 g/cm3
Boiling Point: 219.5±13.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 53.0±6.0 kJ/mol
Flash Point: 88.0±12.4 °C
Index of Refraction: 1.434
Molar Refractivity: 40.6±0.3 cm3
#H bond acceptors: 2
#H bond donors: 1
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 0.97
ACD/LogD (pH 5.5): 1.11
ACD/BCF (pH 5.5): 4.11
ACD/KOC (pH 5.5): 95.66
ACD/LogD (pH 7.4): 1.11
ACD/BCF (pH 7.4): 4.11
ACD/KOC (pH 7.4): 95.66
Polar Surface Area: 37 Å2
Polarizability: 16.1±0.5 10-24cm3
Surface Tension: 30.7±3.0 dyne/cm
Molar Volume: 156.0±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) = 0.61

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 209.02 (Adapted Stein & Brown method)
 Melting Pt (deg C): -2.05 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 0.0427 (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
 Water Solubility at 25 deg C (mg/L): 7.858e+004
 log Kow used: 0.61 (estimated)
 no-melting pt equation used

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 93593 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 7.47E-009 atm-m3/mole
 Group Method: 5.11E-009 atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]: 1.031E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 0.61 (KowWin est)
 Log Kaw used: -6.515 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 7.125
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 0.8444
 Biowin2 (Non-Linear Model) : 0.8356
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 3.0180 (weeks )
 Biowin4 (Primary Survey Model) : 3.7469 (days-weeks )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.5607
 Biowin6 (MITI Non-Linear Model): 0.7146
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): 0.0585
 Ready Biodegradability Prediction: YES

Hydrocarbon Biodegradation (BioHCwin v1.01):
 Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
 Vapor pressure (liquid/subcooled): 5.15 Pa (0.0386 mm Hg)
 Log Koa (Koawin est ): 7.125
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 5.83E-007 
 Octanol/air (Koa) model: 3.27E-006 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 2.11E-005 
 Mackay model : 4.66E-005 
 Octanol/air (Koa) model: 0.000262 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 37.8091 E-12 cm3/molecule-sec
 Half-Life = 0.283 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 3.395 Hrs
 Ozone Reaction:
 No Ozone Reaction Estimation
 Fraction sorbed to airborne particulates (phi): 3.38E-005 (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 = 0.500 (BCF = 3.162)
 log Kow used: 0.61 (estimated)

 Volatilization from Water:
 Henry LC: 5.11E-009 atm-m3/mole (estimated by Group SAR Method)
 Half-Life from Model River: 1.376E+005 hours (5733 days)
 Half-Life from Model Lake : 1.501E+006 hours (6.255E+004 days)

 Removal In Wastewater Treatment:
 Total removal: 1.86 percent
 Total biodegradation: 0.09 percent
 Total sludge adsorption: 1.77 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 0.104 6.79 1000 
 Water 38 360 1000 
 Soil 61.8 720 1000 
 Sediment 0.0722 3.24e+003 0 
 Persistence Time: 548 hr




 

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