1-Methylcyclobutene C5H8 structure

C5H8 structure
Molecular Formula C5H8
Average mass 68.117 Da
Density 0.8±0.1 g/cm3
Boiling Point 44.8±7.0 °C at 760 mmHg
Flash Point -45.4±6.6 °C
Molar Refractivity 22.8±0.3 cm3
Polarizability 9.0±0.5 10-24cm3
Surface Tension 25.3±3.0 dyne/cm
Molar Volume 82.3±3.0 cm3

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

Density: 0.8±0.1 g/cm3
Boiling Point: 44.8±7.0 °C at 760 mmHg
Vapour Pressure: 370.8±0.0 mmHg at 25°C
Enthalpy of Vaporization: 27.7±0.8 kJ/mol
Flash Point: -45.4±6.6 °C
Index of Refraction: 1.465
Molar Refractivity: 22.8±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 2.36
ACD/LogD (pH 5.5): 2.05
ACD/BCF (pH 5.5): 21.33
ACD/KOC (pH 5.5): 311.11
ACD/LogD (pH 7.4): 2.05
ACD/BCF (pH 7.4): 21.33
ACD/KOC (pH 7.4): 311.11
Polar Surface Area: 0 Å2
Polarizability: 9.0±0.5 10-24cm3
Surface Tension: 25.3±3.0 dyne/cm
Molar Volume: 82.3±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) = 2.53

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 61.36 (Adapted Stein & Brown method)
 Melting Pt (deg C): -86.47 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 199 (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
 Water Solubility at 25 deg C (mg/L): 275.1
 log Kow used: 2.53 (estimated)
 no-melting pt equation used

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 329.54 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 5.89E-002 atm-m3/mole
 Group Method: 3.79E-002 atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]: 6.484E-002 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 2.53 (KowWin est)
 Log Kaw used: 0.382 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 2.148
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 0.7151
 Biowin2 (Non-Linear Model) : 0.8851
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 3.0486 (weeks )
 Biowin4 (Primary Survey Model) : 3.7495 (days-weeks )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.5555
 Biowin6 (MITI Non-Linear Model): 0.7465
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): 0.4430
 Ready Biodegradability Prediction: YES

 Hydrocarbon Biodegradation (BioHCwin v1.01):
 LOG BioHC Half-Life (days) : 0.5638
 BioHC Half-Life (days) : 3.6625

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
 Vapor pressure (liquid/subcooled): 2.61E+004 Pa (196 mm Hg)
 Log Koa (Koawin est ): 2.148
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 1.15E-010 
 Octanol/air (Koa) model: 3.45E-011 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 4.15E-009 
 Mackay model : 9.18E-009 
 Octanol/air (Koa) model: 2.76E-009 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 87.6793 E-12 cm3/molecule-sec
 Half-Life = 0.122 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 1.464 Hrs
 Ozone Reaction:
 OVERALL Ozone Rate Constant = 43.000000 E-17 cm3/molecule-sec
 Half-Life = 0.027 Days (at 7E11 mol/cm3)
 Half-Life = 38.378 Min
 Reaction With Nitrate Radicals May Be Important!
 Fraction sorbed to airborne particulates (phi): 6.67E-009 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 78.78
 Log Koc: 1.896 

 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 = 1.245 (BCF = 17.57)
 log Kow used: 2.53 (estimated)

 Volatilization from Water:
 Henry LC: 0.0589 atm-m3/mole (estimated by Bond SAR Method)
 Half-Life from Model River: 0.8504 hours (51.02 min)
 Half-Life from Model Lake : 78.48 hours (3.27 days)

 Removal In Wastewater Treatment (recommended maximum 95%):
 Total removal: 95.82 percent
 Total biodegradation: 0.02 percent
 Total sludge adsorption: 1.12 percent
 Total to Air: 94.68 percent
 (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
 Mass Amount Half-Life Emissions
 (percent) (hr) (kg/hr)
 Air 0.896 0.525 1000 
 Water 90.2 360 1000 
 Soil 8.22 720 1000 
 Sediment 0.66 3.24e+003 0 
 Persistence Time: 68.3 hr




 

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