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- Double-bond stereo
(1E,3Z)-1,3-Cyclotetradecadien-5-yne
C\1#CCCCCCCCC/C=C/C=C/1
InChI=1S/C14H20/c1-2-4-6-8-10-12-14-13-11-9-7-5-3-1/h1-4H,5,7,9-14H2/b3-1+,4-2-
ZUEKNULYYAKWQR-TZFCGSKZSA-N
CSID:9587711, http://www.chemspider.com/Chemical-Structure.9587711.html (accessed 18:25, Apr 24, 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) = 5.96 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 281.40 (Adapted Stein & Brown method) Melting Pt (deg C): 61.57 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.00416 (Modified Grain method) Subcooled liquid VP: 0.00913 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): 0.1186 log Kow used: 5.96 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 7.1311 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 6.17E-002 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 8.691E-003 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.96 (KowWin est) Log Kaw used: 0.402 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 5.558 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6579 Biowin2 (Non-Linear Model) : 0.5829 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.7830 (weeks ) Biowin4 (Primary Survey Model) : 3.5760 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3345 Biowin6 (MITI Non-Linear Model): 0.2881 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.4181 Ready Biodegradability Prediction: NO Hydrocarbon Biodegradation (BioHCwin v1.01): LOG BioHC Half-Life (days) : 1.1734 BioHC Half-Life (days) : 14.9062 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]: Vapor pressure (liquid/subcooled): 1.22 Pa (0.00913 mm Hg) Log Koa (Koawin est ): 5.558 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 2.46E-006 Octanol/air (Koa) model: 8.87E-008 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 8.9E-005 Mackay model : 0.000197 Octanol/air (Koa) model: 7.1E-006 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 218.3259 E-12 cm3/molecule-sec Half-Life = 0.049 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.588 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 5.268000 E-17 cm3/molecule-sec Half-Life = 0.218 Days (at 7E11 mol/cm3) Half-Life = 5.221 Hrs Fraction sorbed to airborne particulates (phi): 0.000143 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 2.216E+004 Log Koc: 4.345 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 = 3.888 (BCF = 7734) log Kow used: 5.96 (estimated) Volatilization from Water: Henry LC: 0.0617 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.413 hours Half-Life from Model Lake : 130.5 hours (5.437 days) Removal In Wastewater Treatment (recommended maximum 95%): Total removal: 96.34 percent Total biodegradation: 0.44 percent Total sludge adsorption: 73.29 percent Total to Air: 22.61 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.076 0.96 1000 Water 7.13 360 1000 Soil 43.8 720 1000 Sediment 49 3.24e+003 0 Persistence Time: 769 hr
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