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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