1-Ethyl-2,4-dimethylcyclohexane C10H20 structure

C10H20 structure
Molecular Formula C10H20
Average mass 140.266 Da
Density 0.8±0.1 g/cm3
Boiling Point 167.3±7.0 °C at 760 mmHg
Flash Point 44.1±11.7 °C
Molar Refractivity 46.4±0.3 cm3
Polarizability 18.4±0.5 10-24cm3
Surface Tension 23.0±3.0 dyne/cm
Molar Volume 184.0±3.0 cm3

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

Density: 0.8±0.1 g/cm3
Boiling Point: 167.3±7.0 °C at 760 mmHg
Vapour Pressure: 2.3±0.1 mmHg at 25°C
Enthalpy of Vaporization: 38.7±0.8 kJ/mol
Flash Point: 44.1±11.7 °C
Index of Refraction: 1.418
Molar Refractivity: 46.4±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 1
ACD/LogP: 5.39
ACD/LogD (pH 5.5): 4.93
ACD/BCF (pH 5.5): 3303.75
ACD/KOC (pH 5.5): 11494.74
ACD/LogD (pH 7.4): 4.93
ACD/BCF (pH 7.4): 3303.75
ACD/KOC (pH 7.4): 11494.74
Polar Surface Area: 0 Å2
Polarizability: 18.4±0.5 10-24cm3
Surface Tension: 23.0±3.0 dyne/cm
Molar Volume: 184.0±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) = 4.92
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
Boiling Pt (deg C): 161.70 (Adapted Stein & Brown method)
Melting Pt (deg C): -45.52 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 3.05 (Mean VP of Antoine & Grain methods)
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 1.526
log Kow used: 4.92 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 0.65463 mg/L
ECOSAR Class Program (ECOSAR v0.99h):
Class(es) found:
Neutral Organics
Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
Bond Method : 7.92E-001 atm-m3/mole
Group Method: 1.34E+000 atm-m3/mole
Henrys LC [VP/WSol estimate using EPI values]: 3.689E-001 atm-m3/mole
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 4.92 (KowWin est)
Log Kaw used: 1.510 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 3.410
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.6808
Biowin2 (Non-Linear Model) : 0.7344
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.8892 (weeks )
Biowin4 (Primary Survey Model) : 3.6454 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.4420
Biowin6 (MITI Non-Linear Model): 0.3285
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.3817
Ready Biodegradability Prediction: NO
Hydrocarbon Biodegradation (BioHCwin v1.01):
LOG BioHC Half-Life (days) : 0.6135
BioHC Half-Life (days) : 4.1066
Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
Vapor pressure (liquid/subcooled): 372 Pa (2.79 mm Hg)
Log Koa (Koawin est ): 3.410
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 8.06E-009 
Octanol/air (Koa) model: 6.31E-010 
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 2.91E-007 
Mackay model : 6.45E-007 
Octanol/air (Koa) model: 5.05E-008 
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 15.3699 E-12 cm3/molecule-sec
Half-Life = 0.696 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 8.351 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi): 4.68E-007 (Junge,Mackay)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (PCKOCWIN v1.66):
Koc : 1387
Log Koc: 3.142 
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 = 3.088 (BCF = 1225)
log Kow used: 4.92 (estimated)
Volatilization from Water:
Henry LC: 0.792 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 1.209 hours
Half-Life from Model Lake : 112.5 hours (4.688 days)
Removal In Wastewater Treatment (recommended maximum 95%):
Total removal: 99.78 percent
Total biodegradation: 0.14 percent
Total sludge adsorption: 46.24 percent
Total to Air: 53.39 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 7.17 16.7 1000 
Water 30 360 1000 
Soil 34 720 1000 
Sediment 28.9 3.24e+003 0 
Persistence Time: 201 hr

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