3-[(2-Methyl-2-propanyl)oxy]-1-butyne
CC(C#C)OC(C)(C)C
InChI=1S/C8H14O/c1-6-7(2)9-8(3,4)5/h1,7H,2-5H3
FIQFHOBKZSUGLM-UHFFFAOYSA-N
CSID:3618880, http://www.chemspider.com/Chemical-Structure.3618880.html (accessed 22:15, Mar 28, 2024)
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) = 2.06 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 114.92 (Adapted Stein & Brown method) Melting Pt (deg C): -41.59 (Mean or Weighted MP) VP(mm Hg,25 deg C): 23.3 (Mean VP of Antoine & Grain methods) Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 1665 log Kow used: 2.06 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 4656.5 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Propargyl Ethers Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 5.84E-004 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.324E-003 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.06 (KowWin est) Log Kaw used: -1.622 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 3.682 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.1562 Biowin2 (Non-Linear Model) : 0.0192 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.6995 (weeks-months) Biowin4 (Primary Survey Model) : 3.5025 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3568 Biowin6 (MITI Non-Linear Model): 0.2999 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.2395 Ready Biodegradability Prediction: NO Hydrocarbon Biodegradation (BioHCwin v1.01): Structure incompatible with current estimation method! Sorption to aerosols (25 Dec C)[AEROWIN v1.00]: Vapor pressure (liquid/subcooled): 2.92E+003 Pa (21.9 mm Hg) Log Koa (Koawin est ): 3.682 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.03E-009 Octanol/air (Koa) model: 1.18E-009 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 3.71E-008 Mackay model : 8.22E-008 Octanol/air (Koa) model: 9.44E-008 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 20.4293 E-12 cm3/molecule-sec Half-Life = 0.524 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 6.283 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): 5.97E-008 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 28.97 Log Koc: 1.462 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 = 0.884 (BCF = 7.659) log Kow used: 2.06 (estimated) Volatilization from Water: Henry LC: 0.000584 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.273 hours Half-Life from Model Lake : 119 hours (4.958 days) Removal In Wastewater Treatment: Total removal: 22.09 percent Total biodegradation: 0.08 percent Total sludge adsorption: 1.86 percent Total to Air: 20.15 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 4.46 12.5 1000 Water 38.9 900 1000 Soil 56.4 1.8e+003 1000 Sediment 0.162 8.1e+003 0 Persistence Time: 262 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight