2,2-Dimethylpentanal C7H14O structure

C7H14O structure
Molecular Formula C7H14O
Average mass 114.186 Da
Density 0.8±0.1 g/cm3
Boiling Point 136.4±9.0 °C at 760 mmHg
Flash Point 24.5±7.8 °C
Molar Refractivity 34.6±0.3 cm3
Polarizability 13.7±0.5 10-24cm3
Surface Tension 24.5±3.0 dyne/cm
Molar Volume 141.4±3.0 cm3

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

Density: 0.8±0.1 g/cm3
Boiling Point: 136.4±9.0 °C at 760 mmHg
Vapour Pressure: 7.4±0.3 mmHg at 25°C
Enthalpy of Vaporization: 37.4±3.0 kJ/mol
Flash Point: 24.5±7.8 °C
Index of Refraction: 1.405
Molar Refractivity: 34.6±0.3 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 2.13
ACD/LogD (pH 5.5): 2.04
ACD/BCF (pH 5.5): 20.92
ACD/KOC (pH 5.5): 306.81
ACD/LogD (pH 7.4): 2.04
ACD/BCF (pH 7.4): 20.92
ACD/KOC (pH 7.4): 306.81
Polar Surface Area: 17 Å2
Polarizability: 13.7±0.5 10-24cm3
Surface Tension: 24.5±3.0 dyne/cm
Molar Volume: 141.4±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) = 2.18

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 132.21 (Adapted Stein & Brown method)
 Melting Pt (deg C): -48.28 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 9.06 (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
 Water Solubility at 25 deg C (mg/L): 1452
 log Kow used: 2.18 (estimated)
 no-melting pt equation used

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 6279.5 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 2.80E-004 atm-m3/mole
 Group Method: Incomplete
 Henrys LC [VP/WSol estimate using EPI values]: 9.375E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 2.18 (KowWin est)
 Log Kaw used: -1.941 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 4.121
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 0.7939
 Biowin2 (Non-Linear Model) : 0.9989
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 2.7570 (weeks )
 Biowin4 (Primary Survey Model) : 3.7262 (days-weeks )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.9515
 Biowin6 (MITI Non-Linear Model): 0.9641
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): 0.4377
 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): 1.12E+003 Pa (8.37 mm Hg)
 Log Koa (Koawin est ): 4.121
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 2.69E-009 
 Octanol/air (Koa) model: 3.24E-009 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 9.71E-008 
 Mackay model : 2.15E-007 
 Octanol/air (Koa) model: 2.59E-007 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 27.6172 E-12 cm3/molecule-sec
 Half-Life = 0.387 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 4.648 Hrs
 Ozone Reaction:
 No Ozone Reaction Estimation
 Fraction sorbed to airborne particulates (phi): 1.56E-007 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 22.34
 Log Koc: 1.349 

 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 = 0.977 (BCF = 9.494)
 log Kow used: 2.18 (estimated)

 Volatilization from Water:
 Henry LC: 0.00028 atm-m3/mole (estimated by Bond SAR Method)
 Half-Life from Model River: 3.325 hours
 Half-Life from Model Lake : 125.9 hours (5.245 days)

 Removal In Wastewater Treatment:
 Total removal: 13.73 percent
 Total biodegradation: 0.09 percent
 Total sludge adsorption: 2.15 percent
 Total to Air: 11.50 percent
 (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
 Mass Amount Half-Life Emissions
 (percent) (hr) (kg/hr)
 Air 2.4 9.3 1000 
 Water 30.2 360 1000 
 Soil 67.3 720 1000 
 Sediment 0.132 3.24e+003 0 
 Persistence Time: 281 hr




 

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