1-Ethynyl-4-methylbenzene
Cc1ccc(cc1)C#C
InChI=1S/C9H8/c1-3-9-6-4-8(2)5-7-9/h1,4-7H,2H3
KSZVOXHGCKKOLL-UHFFFAOYSA-N
CSID:12477, http://www.chemspider.com/Chemical-Structure.12477.html (accessed 17:09, Apr 16, 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) = 2.81 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 177.37 (Adapted Stein & Brown method) Melting Pt (deg C): -3.08 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.72 (Mean VP of Antoine & Grain methods) BP (exp database): 168-170 deg C Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 415.1 log Kow used: 2.81 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 100.88 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.31E-003 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 6.333E-004 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.81 (KowWin est) Log Kaw used: -1.271 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 4.081 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7469 Biowin2 (Non-Linear Model) : 0.8739 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.8676 (weeks ) Biowin4 (Primary Survey Model) : 3.6116 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.4409 Biowin6 (MITI Non-Linear Model): 0.4900 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.0826 Ready Biodegradability Prediction: NO Hydrocarbon Biodegradation (BioHCwin v1.01): LOG BioHC Half-Life (days) : 0.6107 BioHC Half-Life (days) : 4.0799 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]: Vapor pressure (liquid/subcooled): 208 Pa (1.56 mm Hg) Log Koa (Koawin est ): 4.081 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.44E-008 Octanol/air (Koa) model: 2.96E-009 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 5.21E-007 Mackay model : 1.15E-006 Octanol/air (Koa) model: 2.37E-007 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 9.7988 E-12 cm3/molecule-sec Half-Life = 1.092 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 13.099 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): 8.37E-007 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 838.6 Log Koc: 2.924 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 = 1.461 (BCF = 28.94) log Kow used: 2.81 (estimated) Volatilization from Water: Henry LC: 0.00131 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.581 hours Half-Life from Model Lake : 107.6 hours (4.484 days) Removal In Wastewater Treatment: Total removal: 37.40 percent Total biodegradation: 0.08 percent Total sludge adsorption: 3.37 percent Total to Air: 33.95 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 6.19 25.3 1000 Water 25.1 360 1000 Soil 68.4 720 1000 Sediment 0.297 3.24e+003 0 Persistence Time: 270 hr
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