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1-[2-(Phenylethynyl)-1-cyclohexen-1-yl]naphthalene
c1ccc(cc1)C#CC2=C(CCCC2)c3cccc4c3cccc4
InChI=1S/C24H20/c1-2-9-19(10-3-1)17-18-21-12-5-7-15-23(21)24-16-8-13-20-11-4-6-14-22(20)24/h1-4,6,8-11,13-14,16H,5,7,12,15H2
VKACRNDVFZQABB-UHFFFAOYSA-N
CSID:1376600, http://www.chemspider.com/Chemical-Structure.1376600.html (accessed 16:14, Jul 7, 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) = 7.93 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 450.84 (Adapted Stein & Brown method) Melting Pt (deg C): 185.40 (Mean or Weighted MP) VP(mm Hg,25 deg C): 9.89E-009 (Modified Grain method) Subcooled liquid VP: 4.68E-007 mm Hg (25 deg C, Mod-Grain method) Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 0.001847 log Kow used: 7.93 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.00085071 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 7.94E-006 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.173E-006 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 7.93 (KowWin est) Log Kaw used: -3.489 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 11.419 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7288 Biowin2 (Non-Linear Model) : 0.6054 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.5396 (weeks-months) Biowin4 (Primary Survey Model) : 3.4076 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.0279 Biowin6 (MITI Non-Linear Model): 0.0182 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.5709 Ready Biodegradability Prediction: NO Hydrocarbon Biodegradation (BioHCwin v1.01): LOG BioHC Half-Life (days) : 1.1842 BioHC Half-Life (days) : 15.2815 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]: Vapor pressure (liquid/subcooled): 6.24E-005 Pa (4.68E-007 mm Hg) Log Koa (Koawin est ): 11.419 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0481 Octanol/air (Koa) model: 0.0644 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.635 Mackay model : 0.794 Octanol/air (Koa) model: 0.837 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 192.4011 E-12 cm3/molecule-sec Half-Life = 0.056 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.667 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 88.761002 E-17 cm3/molecule-sec Half-Life = 0.013 Days (at 7E11 mol/cm3) Half-Life = 18.592 Min Fraction sorbed to airborne particulates (phi): 0.714 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 9.104E+006 Log Koc: 6.959 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 = 3.534 (BCF = 3420) log Kow used: 7.93 (estimated) Volatilization from Water: Henry LC: 7.94E-006 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 131.3 hours (5.471 days) Half-Life from Model Lake : 1580 hours (65.81 days) Removal In Wastewater Treatment: Total removal: 94.01 percent Total biodegradation: 0.78 percent Total sludge adsorption: 93.23 percent Total to Air: 0.00 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.00387 0.251 1000 Water 1.93 900 1000 Soil 28.2 1.8e+003 1000 Sediment 69.9 8.1e+003 0 Persistence Time: 3.09e+003 hr
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