2,2,7-Trimethyl-3-octyne
CC(C)CCC#CC(C)(C)C
InChI=1S/C11H20/c1-10(2)8-6-7-9-11(3,4)5/h10H,6,8H2,1-5H3
SVPYGFZVGOGXPP-UHFFFAOYSA-N
CSID:37814, http://www.chemspider.com/Chemical-Structure.37814.html (accessed 11:51, Oct 3, 2023)
Validated by Experts, Validated by Users, Non-Validated, Removed by Users
Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00
Predicted data is generated using the US Environmental Protection Agency�s EPISuite
Log Octanol-Water Partition Coef (SRC): Log Kow (KOWWIN v1.67 estimate) = 4.84 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 167.22 (Adapted Stein & Brown method) Melting Pt (deg C): 9.03 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.37 (Mean VP of Antoine & Grain methods) Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 1.573 log Kow used: 4.84 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 12.015 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 7.81E-002 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.019E-001 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.84 (KowWin est) Log Kaw used: 0.504 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 4.336 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.4911 Biowin2 (Non-Linear Model) : 0.2938 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.6505 (weeks-months) Biowin4 (Primary Survey Model) : 3.4746 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3769 Biowin6 (MITI Non-Linear Model): 0.3509 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.0099 Ready Biodegradability Prediction: NO Hydrocarbon Biodegradation (BioHCwin v1.01): LOG BioHC Half-Life (days) : 1.1037 BioHC Half-Life (days) : 12.6957 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]: Vapor pressure (liquid/subcooled): 289 Pa (2.17 mm Hg) Log Koa (Koawin est ): 4.336 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.04E-008 Octanol/air (Koa) model: 5.32E-009 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 3.75E-007 Mackay model : 8.29E-007 Octanol/air (Koa) model: 4.26E-007 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 32.7845 E-12 cm3/molecule-sec Half-Life = 0.326 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 3.915 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): 6.02E-007 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1729 Log Koc: 3.238 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 = 3.029 (BCF = 1070) log Kow used: 4.84 (estimated) Volatilization from Water: Henry LC: 0.0781 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.268 hours Half-Life from Model Lake : 117.3 hours (4.888 days) Removal In Wastewater Treatment (recommended maximum 95%): Total removal: 97.87 percent Total biodegradation: 0.17 percent Total sludge adsorption: 45.99 percent Total to Air: 51.71 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 1.18 7.82 1000 Water 12.9 900 1000 Soil 65.2 1.8e+003 1000 Sediment 20.7 8.1e+003 0 Persistence Time: 600 hr
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