1,1′-Ethyne-1,2-diylbis(2-methylbenzene) C16H14 structure

C16H14 structure
Molecular Formula C16H14
Average mass 206.282 Da
Density 1.0±0.1 g/cm3
Boiling Point 338.5±31.0 °C at 760 mmHg
Flash Point 151.3±19.0 °C
Molar Refractivity 68.0±0.4 cm3
Polarizability 26.9±0.5 10-24cm3
Surface Tension 44.1±5.0 dyne/cm
Molar Volume 198.5±5.0 cm3

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

Density: 1.0±0.1 g/cm3
Boiling Point: 338.5±31.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 55.9±0.8 kJ/mol
Flash Point: 151.3±19.0 °C
Index of Refraction: 1.601
Molar Refractivity: 68.0±0.4 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 1
ACD/LogP: 5.70
ACD/LogD (pH 5.5): 5.20
ACD/BCF (pH 5.5): 5257.72
ACD/KOC (pH 5.5): 16030.22
ACD/LogD (pH 7.4): 5.20
ACD/BCF (pH 7.4): 5257.72
ACD/KOC (pH 7.4): 16030.22
Polar Surface Area: 0 Å2
Polarizability: 26.9±0.5 10-24cm3
Surface Tension: 44.1±5.0 dyne/cm
Molar Volume: 198.5±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) = 5.12

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 324.13 (Adapted Stein & Brown method)
 Melting Pt (deg C): 101.92 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 9.55E-005 (Modified Grain method)
 Subcooled liquid VP: 0.000537 mm Hg (25 deg C, Mod-Grain method)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
 Water Solubility at 25 deg C (mg/L): 1.728
 log Kow used: 5.12 (estimated)
 no-melting pt equation used

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 0.32253 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 7.10E-005 atm-m3/mole
 Group Method: Incomplete
 Henrys LC [VP/WSol estimate using EPI values]: 1.500E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 5.12 (KowWin est)
 Log Kaw used: -2.537 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 7.657
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 0.7587
 Biowin2 (Non-Linear Model) : 0.7744
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 2.5936 (weeks-months)
 Biowin4 (Primary Survey Model) : 3.4131 (days-weeks )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.2471
 Biowin6 (MITI Non-Linear Model): 0.1354
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): -0.6709
 Ready Biodegradability Prediction: NO

 Hydrocarbon Biodegradation (BioHCwin v1.01):
 LOG BioHC Half-Life (days) : 0.7316
 BioHC Half-Life (days) : 5.3895

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
 Vapor pressure (liquid/subcooled): 0.0716 Pa (0.000537 mm Hg)
 Log Koa (Koawin est ): 7.657
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 4.19E-005 
 Octanol/air (Koa) model: 1.11E-005 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 0.00151 
 Mackay model : 0.00334 
 Octanol/air (Koa) model: 0.000891 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 32.5976 E-12 cm3/molecule-sec
 Half-Life = 0.328 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 3.937 Hrs
 Ozone Reaction:
 OVERALL Ozone Rate Constant = 0.432000 E-17 cm3/molecule-sec
 Half-Life = 2.653 Days (at 7E11 mol/cm3)
 Half-Life = 63.667 Hrs
 Fraction sorbed to airborne particulates (phi): 0.00243 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 5.693E+004
 Log Koc: 4.755 

 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 = 3.241 (BCF = 1742)
 log Kow used: 5.12 (estimated)

 Volatilization from Water:
 Henry LC: 7.1E-005 atm-m3/mole (estimated by Bond SAR Method)
 Half-Life from Model River: 13.31 hours
 Half-Life from Model Lake : 265.6 hours (11.07 days)

 Removal In Wastewater Treatment:
 Total removal: 81.35 percent
 Total biodegradation: 0.70 percent
 Total sludge adsorption: 80.14 percent
 Total to Air: 0.51 percent
 (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
 Mass Amount Half-Life Emissions
 (percent) (hr) (kg/hr)
 Air 0.265 7.01 1000 
 Water 9.34 900 1000 
 Soil 62.7 1.8e+003 1000 
 Sediment 27.7 8.1e+003 0 
 Persistence Time: 1.38e+003 hr




 

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