1,1',1''-(1-Propyne-3,3,3-triyl)tribenzene
C#CC(c1ccccc1)(c2ccccc2)c3ccccc3
InChI=1S/C21H16/c1-2-21(18-12-6-3-7-13-18,19-14-8-4-9-15-19)20-16-10-5-11-17-20/h1,3-17H
AMZSHJIXZCGCEX-UHFFFAOYSA-N
CSID:3319656, http://www.chemspider.com/Chemical-Structure.3319656.html (accessed 22:27, 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) = 5.54 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 382.09 (Adapted Stein & Brown method) Melting Pt (deg C): 133.60 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.83E-006 (Modified Grain method) Subcooled liquid VP: 2.26E-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): 0.3469 log Kow used: 5.54 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.0075319 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 8.45E-006 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.863E-006 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.54 (KowWin est) Log Kaw used: -3.462 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 9.002 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8201 Biowin2 (Non-Linear Model) : 0.9464 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.4600 (weeks-months) Biowin4 (Primary Survey Model) : 3.3218 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1047 Biowin6 (MITI Non-Linear Model): 0.0465 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.2751 Ready Biodegradability Prediction: NO Hydrocarbon Biodegradation (BioHCwin v1.01): LOG BioHC Half-Life (days) : 1.5422 BioHC Half-Life (days) : 34.8475 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]: Vapor pressure (liquid/subcooled): 0.00301 Pa (2.26E-005 mm Hg) Log Koa (Koawin est ): 9.002 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.000996 Octanol/air (Koa) model: 0.000247 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.0347 Mackay model : 0.0738 Octanol/air (Koa) model: 0.0193 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 19.8873 E-12 cm3/molecule-sec Half-Life = 0.538 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 6.454 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 0.003000 E-17 cm3/molecule-sec Half-Life = 382.000 Days (at 7E11 mol/cm3) Fraction sorbed to airborne particulates (phi): 0.0542 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.382E+006 Log Koc: 6.141 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 = 3.565 (BCF = 3677) log Kow used: 5.54 (estimated) Volatilization from Water: Henry LC: 8.45E-006 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 115.2 hours (4.799 days) Half-Life from Model Lake : 1394 hours (58.08 days) Removal In Wastewater Treatment: Total removal: 88.77 percent Total biodegradation: 0.75 percent Total sludge adsorption: 88.00 percent Total to Air: 0.03 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.27 12.9 1000 Water 6.82 900 1000 Soil 45.9 1.8e+003 1000 Sediment 47 8.1e+003 0 Persistence Time: 1.92e+003 hr
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