1,1′-(1,2-Ethynediyl)dicyclopropane C8H10 structure

C8H10 structure
Molecular Formula C8H10
Average mass 106.165 Da
Density 1.0±0.1 g/cm3
Boiling Point 150.1±7.0 °C at 760 mmHg
Flash Point 30.5±12.3 °C
Molar Refractivity 33.0±0.4 cm3
Polarizability 13.1±0.5 10-24cm3
Surface Tension 36.5±5.0 dyne/cm
Molar Volume 107.6±5.0 cm3

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

Density: 1.0±0.1 g/cm3
Boiling Point: 150.1±7.0 °C at 760 mmHg
Vapour Pressure: 5.0±0.1 mmHg at 25°C
Enthalpy of Vaporization: 37.1±0.8 kJ/mol
Flash Point: 30.5±12.3 °C
Index of Refraction: 1.525
Molar Refractivity: 33.0±0.4 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 2.19
ACD/LogD (pH 5.5): 2.23
ACD/BCF (pH 5.5): 29.27
ACD/KOC (pH 5.5): 390.21
ACD/LogD (pH 7.4): 2.23
ACD/BCF (pH 7.4): 29.27
ACD/KOC (pH 7.4): 390.21
Polar Surface Area: 0 Å2
Polarizability: 13.1±0.5 10-24cm3
Surface Tension: 36.5±5.0 dyne/cm
Molar Volume: 107.6±5.0 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) = 3.18

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 144.13 (Adapted Stein & Brown method)
 Melting Pt (deg C): 9.62 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 6.65 (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
 Water Solubility at 25 deg C (mg/L): 62.2
 log Kow used: 3.18 (estimated)
 no-melting pt equation used

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 213.29 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 6.49E-003 atm-m3/mole
 Group Method: Incomplete
 Henrys LC [VP/WSol estimate using EPI values]: 1.494E-002 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 3.18 (KowWin est)
 Log Kaw used: -0.576 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 3.756
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 0.6970
 Biowin2 (Non-Linear Model) : 0.8177
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 2.9646 (weeks )
 Biowin4 (Primary Survey Model) : 3.6946 (days-weeks )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.5001
 Biowin6 (MITI Non-Linear Model): 0.5369
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): 0.4349
 Ready Biodegradability Prediction: YES

 Hydrocarbon Biodegradation (BioHCwin v1.01):
 LOG BioHC Half-Life (days) : 0.8993
 BioHC Half-Life (days) : 7.9299

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
 Vapor pressure (liquid/subcooled): 817 Pa (6.13 mm Hg)
 Log Koa (Koawin est ): 3.756
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 3.67E-009 
 Octanol/air (Koa) model: 1.4E-009 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 1.33E-007 
 Mackay model : 2.94E-007 
 Octanol/air (Koa) model: 1.12E-007 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 27.2304 E-12 cm3/molecule-sec
 Half-Life = 0.393 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 4.714 Hrs
 Ozone Reaction:
 OVERALL Ozone Rate Constant = 0.003000 E-17 cm3/molecule-sec
 Half-Life = 382.000 Days (at 7E11 mol/cm3)
 Fraction sorbed to airborne particulates (phi): 2.13E-007 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 529.1
 Log Koc: 2.724 

 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 = 1.751 (BCF = 56.35)
 log Kow used: 3.18 (estimated)

 Volatilization from Water:
 Henry LC: 0.00649 atm-m3/mole (estimated by Bond SAR Method)
 Half-Life from Model River: 1.144 hours
 Half-Life from Model Lake : 98.88 hours (4.12 days)

 Removal In Wastewater Treatment:
 Total removal: 72.91 percent
 Total biodegradation: 0.06 percent
 Total sludge adsorption: 4.71 percent
 Total to Air: 68.14 percent
 (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
 Mass Amount Half-Life Emissions
 (percent) (hr) (kg/hr)
 Air 4.27 9.42 1000 
 Water 32.2 360 1000 
 Soil 62.8 720 1000 
 Sediment 0.757 3.24e+003 0 
 Persistence Time: 195 hr




 

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