1,2,4-Trimethyl-1,3-cyclopentadiene C8H12 structure

C8H12 structure
Molecular Formula C8H12
Average mass 108.181 Da
Density 0.8±0.1 g/cm3
Boiling Point 128.4±7.0 °C at 760 mmHg
Flash Point 14.5±13.0 °C
Molar Refractivity 36.4±0.3 cm3
Polarizability 14.4±0.5 10-24cm3
Surface Tension 23.6±3.0 dyne/cm
Molar Volume 129.3±3.0 cm3

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

Density: 0.8±0.1 g/cm3
Boiling Point: 128.4±7.0 °C at 760 mmHg
Vapour Pressure: 13.0±0.1 mmHg at 25°C
Enthalpy of Vaporization: 35.1±0.8 kJ/mol
Flash Point: 14.5±13.0 °C
Index of Refraction: 1.475
Molar Refractivity: 36.4±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 3.56
ACD/LogD (pH 5.5): 3.66
ACD/BCF (pH 5.5): 355.99
ACD/KOC (pH 5.5): 2333.06
ACD/LogD (pH 7.4): 3.66
ACD/BCF (pH 7.4): 355.99
ACD/KOC (pH 7.4): 2333.06
Polar Surface Area: 0 Å2
Polarizability: 14.4±0.5 10-24cm3
Surface Tension: 23.6±3.0 dyne/cm
Molar Volume: 129.3±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) = 3.90
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
Boiling Pt (deg C): 134.77 (Adapted Stein & Brown method)
Melting Pt (deg C): -37.00 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 10 (Mean VP of Antoine & Grain methods)
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 15.07
log Kow used: 3.90 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 339.1 mg/L
ECOSAR Class Program (ECOSAR v0.99h):
Class(es) found:
Neutral Organics
Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
Bond Method : 2.45E-001 atm-m3/mole
Group Method: 1.51E-002 atm-m3/mole
Henrys LC [VP/WSol estimate using EPI values]: 9.445E-002 atm-m3/mole
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 3.90 (KowWin est)
Log Kaw used: 1.001 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 2.899
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.6960
Biowin2 (Non-Linear Model) : 0.8134
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.9601 (weeks )
Biowin4 (Primary Survey Model) : 3.6917 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.4174
Biowin6 (MITI Non-Linear Model): 0.4319
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.4038
Ready Biodegradability Prediction: NO
Hydrocarbon Biodegradation (BioHCwin v1.01):
LOG BioHC Half-Life (days) : 0.2813
BioHC Half-Life (days) : 1.9110
Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
Vapor pressure (liquid/subcooled): 1.23E+003 Pa (9.26 mm Hg)
Log Koa (Koawin est ): 2.899
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 2.43E-009 
Octanol/air (Koa) model: 1.95E-010 
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 8.78E-008 
Mackay model : 1.94E-007 
Octanol/air (Koa) model: 1.56E-008 
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 286.0058 E-12 cm3/molecule-sec
Half-Life = 0.037 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 26.926 Min
Ozone Reaction:
OVERALL Ozone Rate Constant = 1000.000000 E-17 cm3/molecule-sec
Half-Life = 0.001 Days (at 7E11 mol/cm3)
Half-Life = 1.650 Min
Reaction With Nitrate Radicals May Be Important!
Fraction sorbed to airborne particulates (phi): 1.41E-007 (Junge,Mackay)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (PCKOCWIN v1.66):
Koc : 389.1
Log Koc: 2.590 
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 = 2.300 (BCF = 199.6)
log Kow used: 3.90 (estimated)
Volatilization from Water:
Henry LC: 0.0151 atm-m3/mole (estimated by Group SAR Method)
Half-Life from Model River: 1.102 hours
Half-Life from Model Lake : 99.23 hours (4.135 days)
Removal In Wastewater Treatment:
Total removal: 87.41 percent
Total biodegradation: 0.09 percent
Total sludge adsorption: 16.33 percent
Total to Air: 70.98 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.00943 0.0267 1000 
Water 23.9 360 1000 
Soil 73.6 720 1000 
Sediment 2.45 3.24e+003 0 
Persistence Time: 259 hr

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