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1-Ethynylazulene
C#Cc2ccc1cccccc12
InChI=1S/C12H8/c1-2-10-8-9-11-6-4-3-5-7-12(10)11/h1,3-9H
KCILIOMAFBLYSD-UHFFFAOYSA-N
CSID:9507514, http://www.chemspider.com/Chemical-Structure.9507514.html (accessed 20:40, Apr 26, 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) = 3.65 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 243.73 (Adapted Stein & Brown method) Melting Pt (deg C): 35.11 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.0476 (Modified Grain method) Subcooled liquid VP: 0.0586 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): 16.53 log Kow used: 3.65 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 16.586 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.55E-002 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 5.767E-004 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.65 (KowWin est) Log Kaw used: -0.198 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 3.848 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6751 Biowin2 (Non-Linear Model) : 0.7000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.8628 (weeks ) Biowin4 (Primary Survey Model) : 3.6282 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3089 Biowin6 (MITI Non-Linear Model): 0.1625 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.2479 Ready Biodegradability Prediction: NO Hydrocarbon Biodegradation (BioHCwin v1.01): LOG BioHC Half-Life (days) : 1.0183 BioHC Half-Life (days) : 10.4314 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]: Vapor pressure (liquid/subcooled): 7.81 Pa (0.0586 mm Hg) Log Koa (Koawin est ): 3.848 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 3.84E-007 Octanol/air (Koa) model: 1.73E-009 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1.39E-005 Mackay model : 3.07E-005 Octanol/air (Koa) model: 1.38E-007 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 289.3470 E-12 cm3/molecule-sec Half-Life = 0.037 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 26.615 Min Ozone Reaction: OVERALL Ozone Rate Constant = 1.798000 E-17 cm3/molecule-sec Half-Life = 0.637 Days (at 7E11 mol/cm3) Half-Life = 15.297 Hrs Fraction sorbed to airborne particulates (phi): 2.23E-005 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 2595 Log Koc: 3.414 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 = 2.109 (BCF = 128.4) log Kow used: 3.65 (estimated) Volatilization from Water: Henry LC: 0.0155 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.305 hours Half-Life from Model Lake : 117.7 hours (4.904 days) Removal In Wastewater Treatment: Total removal: 86.94 percent Total biodegradation: 0.07 percent Total sludge adsorption: 10.36 percent Total to Air: 76.51 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.397 0.839 1000 Water 30.1 360 1000 Soil 67.7 720 1000 Sediment 1.82 3.24e+003 0 Persistence Time: 206 hr
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