4,4-Dimethyl-2-Pentyne

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CSID:120539, http://www.brianowens.tv/Chemical-Structure.120539.html (accessed 23:53, Sep 14, 2021) CopyCopied

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Density: 0.8±0.1 g/cm3
Boiling Point: 83.0±8.0 °C at 760 mmHg
Vapour Pressure: 85.6±0.1 mmHg at 25°C
Enthalpy of Vaporization: 31.0±0.8 kJ/mol
Flash Point: -9.5±12.6 °C
Index of Refraction: 1.423
Molar Refractivity: 32.5±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0

ACD/LogP: 2.69
ACD/LogD (pH 5.5): 2.78
ACD/BCF (pH 5.5): 75.77
ACD/KOC (pH 5.5): 770.84
ACD/LogD (pH 7.4): 2.78
ACD/BCF (pH 7.4): 75.77
ACD/KOC (pH 7.4): 770.84
Polar Surface Area: 0 Å2
Polarizability: 12.9±0.5 10-24cm3
Surface Tension: 24.6±3.0 dyne/cm
Molar Volume: 127.4±3.0 cm3

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Predicted data is generated using the US Environmental Protection Agency’s EPISuite™

Log Octanol-Water Partition Coef (SRC): Log Kow (KOWWIN v1.67 estimate) = 2.95 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 89.48 (Adapted Stein & Brown method) Melting Pt (deg C): -28.70 (Mean or Weighted MP) VP(mm Hg,25 deg C): 66.2 (Mean VP of Antoine & Grain methods) Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 104.8 log Kow used: 2.95 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 636.76 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) : Bond Method : 2.52E-002 atm-m3/mole Group Method: Incomplete Henrys LC : 7.993E-002 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) : Log Kow used: 2.95 (KowWin est) Log Kaw used: 0.013 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 2.937 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.5178 Biowin2 (Non-Linear Model) : 0.4800 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.7745 (weeks ) Biowin4 (Primary Survey Model) : 3.5555 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.4953 Biowin6 (MITI Non-Linear Model): 0.5562 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.1836 Ready Biodegradability Prediction: NO Hydrocarbon Biodegradation (BioHCwin v1.01): LOG BioHC Half-Life (days) : 0.7768 BioHC Half-Life (days) : 5.9807 Sorption to aerosols (25 Dec C): Vapor pressure (liquid/subcooled): 8.48E+003 Pa (63.6 mm Hg) Log Koa (Koawin est ): 2.937 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 3.54E-010 Octanol/air (Koa) model: 2.12E-010 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1.28E-008 Mackay model : 2.83E-008 Octanol/air (Koa) model: 1.7E-008 Atmospheric Oxidation (25 deg C) : Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 27.6378 E-12 cm3/molecule-sec Half-Life = 0.387 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 4.644 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): 2.05E-008 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 178.2 Log Koc: 2.251 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) : Rate constants can NOT be estimated for this structure! Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 1.574 (BCF = 37.45) log Kow used: 2.95 (estimated) Volatilization from Water: Henry LC: 0.0252 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.023 hours Half-Life from Model Lake : 93.39 hours (3.891 days) Removal In Wastewater Treatment: Total removal: 90.88 percent Total biodegradation: 0.03 percent Total sludge adsorption: 2.55 percent Total to Air: 88.29 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 9.38 9.28 1000 Water 62 360 1000 Soil 27.7 720 1000 Sediment 0.944 3.24e+003 0 Persistence Time: 99.8 hr

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