1-Ethyl-2-methylcyclohexene C9H16 structure

C9H16 structure
Molecular Formula C9H16
Average mass 124.223 Da
Density 0.8±0.1 g/cm3
Boiling Point 155.2±7.0 °C at 760 mmHg
Flash Point 32.8±13.0 °C
Molar Refractivity 41.3±0.3 cm3
Polarizability 16.4±0.5 10-24cm3
Surface Tension 24.5±3.0 dyne/cm
Molar Volume 153.3±3.0 cm3

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

Density: 0.8±0.1 g/cm3
Boiling Point: 155.2±7.0 °C at 760 mmHg
Vapour Pressure: 3.9±0.1 mmHg at 25°C
Enthalpy of Vaporization: 37.6±0.8 kJ/mol
Flash Point: 32.8±13.0 °C
Index of Refraction: 1.451
Molar Refractivity: 41.3±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 4.61
ACD/LogD (pH 5.5): 4.01
ACD/BCF (pH 5.5): 651.49
ACD/KOC (pH 5.5): 3595.81
ACD/LogD (pH 7.4): 4.01
ACD/BCF (pH 7.4): 651.49
ACD/KOC (pH 7.4): 3595.81
Polar Surface Area: 0 Å2
Polarizability: 16.4±0.5 10-24cm3
Surface Tension: 24.5±3.0 dyne/cm
Molar Volume: 153.3±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) = 4.55

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 158.00 (Adapted Stein & Brown method)
 Melting Pt (deg C): -32.98 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 3.6 (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
 Water Solubility at 25 deg C (mg/L): 3.684
 log Kow used: 4.55 (estimated)
 no-melting pt equation used

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 18.151 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 2.16E-001 atm-m3/mole
 Group Method: 1.90E-001 atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]: 1.597E-001 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 4.55 (KowWin est)
 Log Kaw used: 0.946 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 3.604
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 0.6884
 Biowin2 (Non-Linear Model) : 0.7764
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 2.9246 (weeks )
 Biowin4 (Primary Survey Model) : 3.6685 (days-weeks )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.4717
 Biowin6 (MITI Non-Linear Model): 0.5875
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): 0.2229
 Ready Biodegradability Prediction: NO

 Hydrocarbon Biodegradation (BioHCwin v1.01):
 LOG BioHC Half-Life (days) : 0.7175
 BioHC Half-Life (days) : 5.2177

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
 Vapor pressure (liquid/subcooled): 439 Pa (3.29 mm Hg)
 Log Koa (Koawin est ): 3.604
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 6.84E-009 
 Octanol/air (Koa) model: 9.86E-010 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 2.47E-007 
 Mackay model : 5.47E-007 
 Octanol/air (Koa) model: 7.89E-008 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 116.3610 E-12 cm3/molecule-sec
 Half-Life = 0.092 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 1.103 Hrs
 Ozone Reaction:
 OVERALL Ozone Rate Constant = 120.000000 E-17 cm3/molecule-sec
 Half-Life = 0.010 Days (at 7E11 mol/cm3)
 Half-Life = 13.752 Min
 Reaction With Nitrate Radicals May Be Important!
 Fraction sorbed to airborne particulates (phi): 3.97E-007 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 856.1
 Log Koc: 2.933 

 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 = 2.801 (BCF = 631.9)
 log Kow used: 4.55 (estimated)

 Volatilization from Water:
 Henry LC: 0.216 atm-m3/mole (estimated by Bond SAR Method)
 Half-Life from Model River: 1.14 hours
 Half-Life from Model Lake : 105.9 hours (4.412 days)

 Removal In Wastewater Treatment (recommended maximum 95%):
 Total removal: 99.14 percent
 Total biodegradation: 0.12 percent
 Total sludge adsorption: 35.54 percent
 Total to Air: 63.47 percent
 (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
 Mass Amount Half-Life Emissions
 (percent) (hr) (kg/hr)
 Air 0.118 0.208 1000 
 Water 33.3 360 1000 
 Soil 52.4 720 1000 
 Sediment 14.2 3.24e+003 0 
 Persistence Time: 183 hr




 

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