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- Double-bond stereo
1-Ethynyl-1,3,5,7-cyclooctatetraene
C(#C)C=1/C=C\C=C/C=C\C=1
InChI=1S/C10H8/c1-2-10-8-6-4-3-5-7-9-10/h1,3-9H/b4-3-,5-3-,6-4-,7-5-,8-6-,9-7-,10-8-,10-9-
DFRYPTOGPIDLMV-XEXHGLEBSA-N
CSID:8233079, http://www.chemspider.com/Chemical-Structure.8233079.html (accessed 17:44, Apr 27, 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) = 3.56 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 199.94 (Adapted Stein & Brown method) Melting Pt (deg C): -0.25 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.519 (Mean VP of Antoine & Grain methods) Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 24.52 log Kow used: 3.56 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 74.877 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.95E-002 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.570E-003 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.56 (KowWin est) Log Kaw used: -0.098 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 3.658 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6865 Biowin2 (Non-Linear Model) : 0.7665 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.9159 (weeks ) Biowin4 (Primary Survey Model) : 3.6628 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3741 Biowin6 (MITI Non-Linear Model): 0.2739 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.3214 Ready Biodegradability Prediction: NO Hydrocarbon Biodegradation (BioHCwin v1.01): LOG BioHC Half-Life (days) : 0.4433 BioHC Half-Life (days) : 2.7752 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]: Vapor pressure (liquid/subcooled): 63.6 Pa (0.477 mm Hg) Log Koa (Koawin est ): 3.658 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 4.72E-008 Octanol/air (Koa) model: 1.12E-009 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1.7E-006 Mackay model : 3.77E-006 Octanol/air (Koa) model: 8.93E-008 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 287.0025 E-12 cm3/molecule-sec Half-Life = 0.037 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 26.833 Min Ozone Reaction: OVERALL Ozone Rate Constant = 1.623000 E-17 cm3/molecule-sec Half-Life = 0.706 Days (at 7E11 mol/cm3) Half-Life = 16.946 Hrs Fraction sorbed to airborne particulates (phi): 2.74E-006 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1761 Log Koc: 3.246 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 = 2.045 (BCF = 110.9) log Kow used: 3.56 (estimated) Volatilization from Water: Henry LC: 0.0195 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.189 hours Half-Life from Model Lake : 107.9 hours (4.496 days) Removal In Wastewater Treatment: Total removal: 89.10 percent Total biodegradation: 0.06 percent Total sludge adsorption: 8.56 percent Total to Air: 80.49 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.508 0.85 1000 Water 36.2 360 1000 Soil 61.5 720 1000 Sediment 1.81 3.24e+003 0 Persistence Time: 171 hr
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