3-(4-Ethylphenyl)-2,2-dimethylpropanal C13H18O structure

C13H18O structure
Molecular Formula C13H18O
Average mass 190.281 Da
Density 0.9±0.1 g/cm3
Boiling Point 267.6±9.0 °C at 760 mmHg
Flash Point 118.0±10.2 °C
Molar Refractivity 59.4±0.3 cm3
Polarizability 23.5±0.5 10-24cm3
Surface Tension 32.9±3.0 dyne/cm
Molar Volume 202.0±3.0 cm3

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

Density: 0.9±0.1 g/cm3
Boiling Point: 267.6±9.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.5 mmHg at 25°C
Enthalpy of Vaporization: 50.6±3.0 kJ/mol
Flash Point: 118.0±10.2 °C
Index of Refraction: 1.500
Molar Refractivity: 59.4±0.3 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 3.72
ACD/LogD (pH 5.5): 3.90
ACD/BCF (pH 5.5): 542.07
ACD/KOC (pH 5.5): 3152.37
ACD/LogD (pH 7.4): 3.90
ACD/BCF (pH 7.4): 542.07
ACD/KOC (pH 7.4): 3152.37
Polar Surface Area: 17 Å2
Polarizability: 23.5±0.5 10-24cm3
Surface Tension: 32.9±3.0 dyne/cm
Molar Volume: 202.0±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) = 3.94
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
Boiling Pt (deg C): 273.66 (Adapted Stein & Brown method)
Melting Pt (deg C): 46.30 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.00499 (Modified Grain method)
Subcooled liquid VP: 0.00781 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): 21.05
log Kow used: 3.94 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 39.477 mg/L
ECOSAR Class Program (ECOSAR v0.99h):
Class(es) found:
Aldehydes
Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
Bond Method : 1.88E-005 atm-m3/mole
Group Method: Incomplete
Henrys LC [VP/WSol estimate using EPI values]: 5.935E-005 atm-m3/mole
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 3.94 (KowWin est)
Log Kaw used: -3.114 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 7.054
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.8670
Biowin2 (Non-Linear Model) : 0.9990
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.4392 (weeks-months)
Biowin4 (Primary Survey Model) : 3.4793 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.5478
Biowin6 (MITI Non-Linear Model): 0.6141
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.2396
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): 1.04 Pa (0.00781 mm Hg)
Log Koa (Koawin est ): 7.054
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 2.88E-006 
Octanol/air (Koa) model: 2.78E-006 
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.000104 
Mackay model : 0.00023 
Octanol/air (Koa) model: 0.000222 
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 32.4674 E-12 cm3/molecule-sec
Half-Life = 0.329 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 3.953 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi): 0.000167 (Junge,Mackay)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (PCKOCWIN v1.66):
Koc : 826.6
Log Koc: 2.917 
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 = 2.336 (BCF = 216.6)
log Kow used: 3.94 (estimated)
Volatilization from Water:
Henry LC: 1.88E-005 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 44.37 hours (1.849 days)
Half-Life from Model Lake : 599.7 hours (24.99 days)
Removal In Wastewater Treatment:
Total removal: 28.04 percent
Total biodegradation: 0.30 percent
Total sludge adsorption: 26.99 percent
Total to Air: 0.75 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.348 7.91 1000 
Water 16.1 900 1000 
Soil 80.3 1.8e+003 1000 
Sediment 3.29 8.1e+003 0 
Persistence Time: 1.07e+003 hr

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