- Double-bond stereo
(1Z,5Z)-1,5-Cyclooctadien-3-yne
C1/C=C\C#C/C=C\C1
InChI=1S/C8H8/c1-2-4-6-8-7-5-3-1/h1-2,7-8H,3,5H2/b2-1-,8-7-
LYOVKFLAWXSXHW-QGTKBVGQSA-N
CSID:4576127, http://www.chemspider.com/Chemical-Structure.4576127.html (accessed 05:05, Mar 29, 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) = 3.01 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 158.59 (Adapted Stein & Brown method) Melting Pt (deg C): 2.47 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.5 (Mean VP of Antoine & Grain methods) Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 88.28 log Kow used: 3.01 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 381.02 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.68E-002 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 5.433E-003 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.01 (KowWin est) Log Kaw used: -0.163 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 3.173 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6980 Biowin2 (Non-Linear Model) : 0.8220 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.9690 (weeks ) Biowin4 (Primary Survey Model) : 3.6975 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.4665 Biowin6 (MITI Non-Linear Model): 0.5265 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.3020 Ready Biodegradability Prediction: NO Hydrocarbon Biodegradation (BioHCwin v1.01): LOG BioHC Half-Life (days) : 0.6407 BioHC Half-Life (days) : 4.3727 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]: Vapor pressure (liquid/subcooled): 428 Pa (3.21 mm Hg) Log Koa (Koawin est ): 3.173 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 7.01E-009 Octanol/air (Koa) model: 3.66E-010 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 2.53E-007 Mackay model : 5.61E-007 Octanol/air (Koa) model: 2.92E-008 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 168.4451 E-12 cm3/molecule-sec Half-Life = 0.063 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.762 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 2.278000 E-17 cm3/molecule-sec Half-Life = 0.503 Days (at 7E11 mol/cm3) Half-Life = 12.074 Hrs Fraction sorbed to airborne particulates (phi): 4.07E-007 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 562.9 Log Koc: 2.750 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 = 1.620 (BCF = 41.64) log Kow used: 3.01 (estimated) Volatilization from Water: Henry LC: 0.0168 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.077 hours Half-Life from Model Lake : 97.32 hours (4.055 days) Removal In Wastewater Treatment: Total removal: 87.00 percent Total biodegradation: 0.04 percent Total sludge adsorption: 2.99 percent Total to Air: 83.98 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 1.36 1.35 1000 Water 56.9 360 1000 Soil 40.7 720 1000 Sediment 0.97 3.24e+003 0 Persistence Time: 109 hr
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