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2-Ethynylanthracene
C#Cc1ccc2cc3ccccc3cc2c1
InChI=1S/C16H10/c1-2-12-7-8-15-10-13-5-3-4-6-14(13)11-16(15)9-12/h1,3-11H
DGHUTFJRBDDVFF-UHFFFAOYSA-N
CSID:138313, http://www.chemspider.com/Chemical-Structure.138313.html (accessed 12:57, 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) = 4.61 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 355.57 (Adapted Stein & Brown method) Melting Pt (deg C): 116.22 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.22E-005 (Modified Grain method) Subcooled liquid VP: 9.73E-005 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): 0.3811 log Kow used: 4.61 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.18481 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.13E-005 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 8.520E-006 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.61 (KowWin est) Log Kaw used: -3.335 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 7.945 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6513 Biowin2 (Non-Linear Model) : 0.5341 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.7522 (weeks ) Biowin4 (Primary Survey Model) : 3.5559 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1844 Biowin6 (MITI Non-Linear Model): 0.0969 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.0228 Ready Biodegradability Prediction: NO Hydrocarbon Biodegradation (BioHCwin v1.01): LOG BioHC Half-Life (days) : 2.0480 BioHC Half-Life (days) : 111.6760 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]: Vapor pressure (liquid/subcooled): 0.013 Pa (9.73E-005 mm Hg) Log Koa (Koawin est ): 7.945 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.000231 Octanol/air (Koa) model: 2.16E-005 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.00828 Mackay model : 0.0182 Octanol/air (Koa) model: 0.00173 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 27.9247 E-12 cm3/molecule-sec Half-Life = 0.383 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 4.596 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): 0.0132 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 6.385E+004 Log Koc: 4.805 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 = 2.851 (BCF = 709.7) log Kow used: 4.61 (estimated) Volatilization from Water: Henry LC: 1.13E-005 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 75.14 hours (3.131 days) Half-Life from Model Lake : 938.9 hours (39.12 days) Removal In Wastewater Treatment: Total removal: 61.80 percent Total biodegradation: 0.56 percent Total sludge adsorption: 61.02 percent Total to Air: 0.22 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.774 9.08 1000 Water 20.9 360 1000 Soil 68.1 720 1000 Sediment 10.2 3.24e+003 0 Persistence Time: 511 hr
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