3-Isopropyl-1-methyl-1,4-cyclohexadiene C10H16 structure

C10H16 structure
Molecular Formula C10H16
Average mass 136.234 Da
Density 0.8±0.1 g/cm3
Boiling Point 170.4±15.0 °C at 760 mmHg
Flash Point 42.8±15.2 °C
Molar Refractivity 45.4±0.3 cm3
Polarizability 18.0±0.5 10-24cm3
Surface Tension 26.0±3.0 dyne/cm
Molar Volume 163.1±3.0 cm3

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

Density: 0.8±0.1 g/cm3
Boiling Point: 170.4±15.0 °C at 760 mmHg
Vapour Pressure: 2.0±0.1 mmHg at 25°C
Enthalpy of Vaporization: 39.0±0.8 kJ/mol
Flash Point: 42.8±15.2 °C
Index of Refraction: 1.469
Molar Refractivity: 45.4±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 4.26
ACD/LogD (pH 5.5): 4.02
ACD/BCF (pH 5.5): 670.14
ACD/KOC (pH 5.5): 3669.20
ACD/LogD (pH 7.4): 4.02
ACD/BCF (pH 7.4): 670.14
ACD/KOC (pH 7.4): 3669.20
Polar Surface Area: 0 Å2
Polarizability: 18.0±0.5 10-24cm3
Surface Tension: 26.0±3.0 dyne/cm
Molar Volume: 163.1±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) = 4.62
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
Boiling Pt (deg C): 165.01 (Adapted Stein & Brown method)
Melting Pt (deg C): -40.80 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 2.62 (Mean VP of Antoine & Grain methods)
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 2.862
log Kow used: 4.62 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 37.447 mg/L
ECOSAR Class Program (ECOSAR v0.99h):
Class(es) found:
Neutral Organics
Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
Bond Method : 3.80E-001 atm-m3/mole
Group Method: Incomplete
Henrys LC [VP/WSol estimate using EPI values]: 1.641E-001 atm-m3/mole
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 4.62 (KowWin est)
Log Kaw used: 1.191 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 3.429
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.6827
Biowin2 (Non-Linear Model) : 0.7454
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.8981 (weeks )
Biowin4 (Primary Survey Model) : 3.6512 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.3081
Biowin6 (MITI Non-Linear Model): 0.2216
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.1304
Ready Biodegradability Prediction: NO
Hydrocarbon Biodegradation (BioHCwin v1.01):
LOG BioHC Half-Life (days) : 0.5862
BioHC Half-Life (days) : 3.8563
Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
Vapor pressure (liquid/subcooled): 320 Pa (2.4 mm Hg)
Log Koa (Koawin est ): 3.429
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 9.37E-009 
Octanol/air (Koa) model: 6.59E-010 
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 3.39E-007 
Mackay model : 7.5E-007 
Octanol/air (Koa) model: 5.27E-008 
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 149.4770 E-12 cm3/molecule-sec
Half-Life = 0.072 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 0.859 Hrs
Ozone Reaction:
OVERALL Ozone Rate Constant = 63.000000 E-17 cm3/molecule-sec
Half-Life = 0.018 Days (at 7E11 mol/cm3)
Half-Life = 26.194 Min
Reaction With Nitrate Radicals May Be Important!
Fraction sorbed to airborne particulates (phi): 5.44E-007 (Junge,Mackay)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (PCKOCWIN v1.66):
Koc : 1324
Log Koc: 3.122 
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 = 2.857 (BCF = 719.1)
log Kow used: 4.62 (estimated)
Volatilization from Water:
Henry LC: 0.38 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 1.193 hours
Half-Life from Model Lake : 110.9 hours (4.62 days)
Removal In Wastewater Treatment (recommended maximum 95%):
Total removal: 99.51 percent
Total biodegradation: 0.12 percent
Total sludge adsorption: 37.68 percent
Total to Air: 61.72 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.23 0.348 1000 
Water 37.5 360 1000 
Soil 43.6 720 1000 
Sediment 18.7 3.24e+003 0 
Persistence Time: 162 hr

Click to predict properties on the Chemicalize site

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