1,8-Cyclopentadecadiyne
C1CCCC#CCCCCCC#CCC1
InChI=1S/C15H22/c1-2-4-6-8-10-12-14-15-13-11-9-7-5-3-1/h1-6,11-15H2
LLYOCFZRCOXMHY-UHFFFAOYSA-N
CSID:121956, http://www.chemspider.com/Chemical-Structure.121956.html (accessed 16:05, Apr 19, 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) = 6.16 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 302.18 (Adapted Stein & Brown method) Melting Pt (deg C): 95.05 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.000672 (Modified Grain method) Subcooled liquid VP: 0.00321 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): 0.0672 log Kow used: 6.16 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 6.0869 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 6.68E-003 atm-m3/mole Group Method: 5.73E-004 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 2.662E-003 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 6.16 (KowWin est) Log Kaw used: -0.564 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 6.724 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6512 Biowin2 (Non-Linear Model) : 0.5338 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.7520 (weeks ) Biowin4 (Primary Survey Model) : 3.5558 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3272 Biowin6 (MITI Non-Linear Model): 0.3287 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.4841 Ready Biodegradability Prediction: NO Hydrocarbon Biodegradation (BioHCwin v1.01): LOG BioHC Half-Life (days) : 2.1872 BioHC Half-Life (days) : 153.8880 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]: Vapor pressure (liquid/subcooled): 0.428 Pa (0.00321 mm Hg) Log Koa (Koawin est ): 6.724 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 7.01E-006 Octanol/air (Koa) model: 1.3E-006 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.000253 Mackay model : 0.00056 Octanol/air (Koa) model: 0.000104 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 68.4866 E-12 cm3/molecule-sec Half-Life = 0.156 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.874 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 0.006000 E-17 cm3/molecule-sec Half-Life = 191.000 Days (at 7E11 mol/cm3) Fraction sorbed to airborne particulates (phi): 0.000407 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 4.086E+004 Log Koc: 4.611 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 = 4.047 (BCF = 1.114e+004) log Kow used: 6.16 (estimated) Volatilization from Water: Henry LC: 0.000573 atm-m3/mole (estimated by Group SAR Method) Half-Life from Model River: 2.905 hours Half-Life from Model Lake : 151 hours (6.29 days) Removal In Wastewater Treatment: Total removal: 92.79 percent Total biodegradation: 0.77 percent Total sludge adsorption: 91.68 percent Total to Air: 0.34 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.216 3.75 1000 Water 6.21 360 1000 Soil 38.1 720 1000 Sediment 55.5 3.24e+003 0 Persistence Time: 909 hr
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