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1-Ethynyl-4-isopropylbenzene
CC(C)c1ccc(cc1)C#C
InChI=1S/C11H12/c1-4-10-5-7-11(8-6-10)9(2)3/h1,5-9H,2-3H3
CODCGGILXPHCLE-UHFFFAOYSA-N
CSID:553107, http://www.chemspider.com/Chemical-Structure.553107.html (accessed 23:33, Apr 25, 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) = 3.72 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 205.71 (Adapted Stein & Brown method) Melting Pt (deg C): 8.97 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.271 (Mean VP of Antoine & Grain methods) Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 53.93 log Kow used: 3.72 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 17.699 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.30E-003 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 9.536E-004 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.72 (KowWin est) Log Kaw used: -1.027 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 4.747 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7336 Biowin2 (Non-Linear Model) : 0.8232 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.8056 (weeks ) Biowin4 (Primary Survey Model) : 3.5711 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3070 Biowin6 (MITI Non-Linear Model): 0.2982 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.2139 Ready Biodegradability Prediction: NO Hydrocarbon Biodegradation (BioHCwin v1.01): LOG BioHC Half-Life (days) : 0.9851 BioHC Half-Life (days) : 9.6627 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]: Vapor pressure (liquid/subcooled): 33.2 Pa (0.249 mm Hg) Log Koa (Koawin est ): 4.747 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 9.04E-008 Octanol/air (Koa) model: 1.37E-008 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 3.26E-006 Mackay model : 7.23E-006 Octanol/air (Koa) model: 1.1E-006 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 11.6945 E-12 cm3/molecule-sec Half-Life = 0.915 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 10.975 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 0.036000 E-17 cm3/molecule-sec Half-Life = 31.833 Days (at 7E11 mol/cm3) Fraction sorbed to airborne particulates (phi): 5.25E-006 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 2557 Log Koc: 3.408 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 = 2.161 (BCF = 144.9) log Kow used: 3.72 (estimated) Volatilization from Water: Henry LC: 0.0023 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.531 hours Half-Life from Model Lake : 117.4 hours (4.892 days) Removal In Wastewater Treatment: Total removal: 55.45 percent Total biodegradation: 0.15 percent Total sludge adsorption: 15.04 percent Total to Air: 40.26 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 3.36 21.3 1000 Water 17.4 360 1000 Soil 78.1 720 1000 Sediment 1.21 3.24e+003 0 Persistence Time: 372 hr
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