methyl ethyl cyclopentene C8H14 structure

C8H14 structure
Molecular Formula C8H14
Average mass 110.197 Da
Density 0.8±0.1 g/cm3
Boiling Point 128.6±7.0 °C at 760 mmHg
Flash Point 15.8±13.0 °C
Molar Refractivity 36.7±0.3 cm3
Polarizability 14.5±0.5 10-24cm3
Surface Tension 24.3±3.0 dyne/cm
Molar Volume 135.6±3.0 cm3

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

Density: 0.8±0.1 g/cm3
Boiling Point: 128.6±7.0 °C at 760 mmHg
Vapour Pressure: 12.9±0.1 mmHg at 25°C
Enthalpy of Vaporization: 35.1±0.8 kJ/mol
Flash Point: 15.8±13.0 °C
Index of Refraction: 1.454
Molar Refractivity: 36.7±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 4.04
ACD/LogD (pH 5.5): 3.77
ACD/BCF (pH 5.5): 430.09
ACD/KOC (pH 5.5): 2671.18
ACD/LogD (pH 7.4): 3.77
ACD/BCF (pH 7.4): 430.09
ACD/KOC (pH 7.4): 2671.18
Polar Surface Area: 0 Å2
Polarizability: 14.5±0.5 10-24cm3
Surface Tension: 24.3±3.0 dyne/cm
Molar Volume: 135.6±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) = 4.06

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 133.74 (Adapted Stein & Brown method)
 Melting Pt (deg C): -43.94 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 10.5 (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
 Water Solubility at 25 deg C (mg/L): 10.86
 log Kow used: 4.06 (estimated)
 no-melting pt equation used

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 34.49 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 1.63E-001 atm-m3/mole
 Group Method: 1.34E-001 atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]: 1.402E-001 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 4.06 (KowWin est)
 Log Kaw used: 0.824 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 3.236
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 0.6951
 Biowin2 (Non-Linear Model) : 0.8090
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 2.9556 (weeks )
 Biowin4 (Primary Survey Model) : 3.6887 (days-weeks )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.4937
 Biowin6 (MITI Non-Linear Model): 0.6277
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): 0.3429
 Ready Biodegradability Prediction: NO

 Hydrocarbon Biodegradation (BioHCwin v1.01):
 LOG BioHC Half-Life (days) : 0.6287
 BioHC Half-Life (days) : 4.2531

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
 Vapor pressure (liquid/subcooled): 1.29E+003 Pa (9.69 mm Hg)
 Log Koa (Koawin est ): 3.236
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 2.32E-009 
 Octanol/air (Koa) model: 4.23E-010 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 8.39E-008 
 Mackay model : 1.86E-007 
 Octanol/air (Koa) model: 3.38E-008 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 113.6121 E-12 cm3/molecule-sec
 Half-Life = 0.094 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 1.130 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): 1.35E-007 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 464.2
 Log Koc: 2.667 

 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 = 2.423 (BCF = 264.5)
 log Kow used: 4.06 (estimated)

 Volatilization from Water:
 Henry LC: 0.163 atm-m3/mole (estimated by Bond SAR Method)
 Half-Life from Model River: 1.075 hours
 Half-Life from Model Lake : 99.75 hours (4.156 days)

 Removal In Wastewater Treatment (recommended maximum 95%):
 Total removal: 98.67 percent
 Total biodegradation: 0.07 percent
 Total sludge adsorption: 19.14 percent
 Total to Air: 79.46 percent
 (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
 Mass Amount Half-Life Emissions
 (percent) (hr) (kg/hr)
 Air 0.193 0.208 1000 
 Water 51.2 360 1000 
 Soil 41.2 720 1000 
 Sediment 7.43 3.24e+003 0 
 Persistence Time: 120 hr




 

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