Divinylethylene C6H8 structure

C6H8 structure
Molecular Formula C6H8
Average mass 80.128 Da
Density 0.7±0.1 g/cm3
Boiling Point 74.5±7.0 °C at 760 mmHg
Flash Point -18.7±13.0 °C
Molar Refractivity 28.9±0.3 cm3
Polarizability 11.4±0.5 10-24cm3
Surface Tension 18.6±3.0 dyne/cm
Molar Volume 112.7±3.0 cm3

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

Density: 0.7±0.1 g/cm3
Boiling Point: 74.5±7.0 °C at 760 mmHg
Vapour Pressure: 119.8±0.1 mmHg at 25°C
Enthalpy of Vaporization: 30.3±0.8 kJ/mol
Flash Point: -18.7±13.0 °C
Index of Refraction: 1.426
Molar Refractivity: 28.9±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 2.43
ACD/LogD (pH 5.5): 2.54
ACD/BCF (pH 5.5): 50.34
ACD/KOC (pH 5.5): 575.20
ACD/LogD (pH 7.4): 2.54
ACD/BCF (pH 7.4): 50.34
ACD/KOC (pH 7.4): 575.20
Polar Surface Area: 0 Å2
Polarizability: 11.4±0.5 10-24cm3
Surface Tension: 18.6±3.0 dyne/cm
Molar Volume: 112.7±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) = 2.93

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 58.96 (Adapted Stein & Brown method)
 Melting Pt (deg C): -107.13 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 218 (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
 Water Solubility at 25 deg C (mg/L): 118.3
 log Kow used: 2.93 (estimated)
 no-melting pt equation used

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 419.35 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 9.84E-002 atm-m3/mole
 Group Method: Incomplete
 Henrys LC [VP/WSol estimate using EPI values]: 1.943E-001 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 2.93 (KowWin est)
 Log Kaw used: 0.605 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 2.325
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 0.7094
 Biowin2 (Non-Linear Model) : 0.8666
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 3.0221 (weeks )
 Biowin4 (Primary Survey Model) : 3.7321 (days-weeks )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.5233
 Biowin6 (MITI Non-Linear Model): 0.6084
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): 0.2479
 Ready Biodegradability Prediction: YES

 Hydrocarbon Biodegradation (BioHCwin v1.01):
 LOG BioHC Half-Life (days) : 0.4367
 BioHC Half-Life (days) : 2.7331

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
 Vapor pressure (liquid/subcooled): 2.87E+004 Pa (215 mm Hg)
 Log Koa (Koawin est ): 2.325
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 1.05E-010 
 Octanol/air (Koa) model: 5.19E-011 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 3.78E-009 
 Mackay model : 8.37E-009 
 Octanol/air (Koa) model: 4.15E-009 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 98.2175 E-12 cm3/molecule-sec
 Half-Life = 0.109 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 1.307 Hrs
 Ozone Reaction:
 OVERALL Ozone Rate Constant = 0.985000 E-17 cm3/molecule-sec
 Half-Life = 1.163 Days (at 7E11 mol/cm3)
 Half-Life = 27.923 Hrs
 Fraction sorbed to airborne particulates (phi): 6.08E-009 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 130.8
 Log Koc: 2.117 

 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 = 1.560 (BCF = 36.3)
 log Kow used: 2.93 (estimated)

 Volatilization from Water:
 Henry LC: 0.0984 atm-m3/mole (estimated by Bond SAR Method)
 Half-Life from Model River: 0.9188 hours (55.13 min)
 Half-Life from Model Lake : 85.08 hours (3.545 days)

 Removal In Wastewater Treatment (recommended maximum 95%):
 Total removal: 97.47 percent
 Total biodegradation: 0.03 percent
 Total sludge adsorption: 2.26 percent
 Total to Air: 95.18 percent
 (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
 Mass Amount Half-Life Emissions
 (percent) (hr) (kg/hr)
 Air 3.72 2.39 1000 
 Water 84.5 360 1000 
 Soil 10.6 720 1000 
 Sediment 1.24 3.24e+003 0 
 Persistence Time: 72.8 hr


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