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- Double-bond stereo
(7E)-7-Hexadecen-9-yne
C(#CCCCCCC)\C=C\CCCCCC
InChI=1S/C16H28/c1-3-5-7-9-11-13-15-16-14-12-10-8-6-4-2/h13,15H,3-12H2,1-2H3/b15-13+
LNQMQUYZNTZSSE-FYWRMAATSA-N
CSID:9519982, http://www.chemspider.com/Chemical-Structure.9519982.html (accessed 04:32, Jun 1, 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) = 7.27 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 293.15 (Adapted Stein & Brown method) Melting Pt (deg C): 70.98 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.00187 (Modified Grain method) Subcooled liquid VP: 0.00506 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): 0.00617 log Kow used: 7.27 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.019259 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.44E-001 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 8.789E-002 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 7.27 (KowWin est) Log Kaw used: 1.148 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 6.122 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8595 Biowin2 (Non-Linear Model) : 0.9725 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 3.3088 (days-weeks ) Biowin4 (Primary Survey Model) : 4.0679 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.5638 Biowin6 (MITI Non-Linear Model): 0.6350 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.1543 Ready Biodegradability Prediction: YES Hydrocarbon Biodegradation (BioHCwin v1.01): LOG BioHC Half-Life (days) : 0.9467 BioHC Half-Life (days) : 8.8458 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]: Vapor pressure (liquid/subcooled): 0.675 Pa (0.00506 mm Hg) Log Koa (Koawin est ): 6.122 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 4.45E-006 Octanol/air (Koa) model: 3.25E-007 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.000161 Mackay model : 0.000356 Octanol/air (Koa) model: 2.6E-005 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 109.6781 E-12 cm3/molecule-sec [Cis-isomer] OVERALL OH Rate Constant = 119.5581 E-12 cm3/molecule-sec [Trans-isomer] Half-Life = 1.170 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer] Half-Life = 1.074 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer] Ozone Reaction: OVERALL Ozone Rate Constant = 0.571750 E-17 cm3/molecule-sec [Cis-] OVERALL Ozone Rate Constant = 1.140500 E-17 cm3/molecule-sec [Trans-] Half-Life = 2.004 Days (at 7E11 mol/cm3) [Cis-isomer] Half-Life = 1.005 Days (at 7E11 mol/cm3) [Trans-isomer] Fraction sorbed to airborne particulates (phi): 0.000258 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 6.786E+004 Log Koc: 4.832 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 = 2.942 (BCF = 875) log Kow used: 7.27 (estimated) Volatilization from Water: Henry LC: 0.344 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.517 hours Half-Life from Model Lake : 141 hours (5.877 days) Removal In Wastewater Treatment (recommended maximum 95%): Total removal: 95.48 percent Total biodegradation: 0.62 percent Total sludge adsorption: 84.65 percent Total to Air: 10.20 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.166 2.23 1000 Water 6.03 208 1000 Soil 30.9 416 1000 Sediment 62.9 1.87e+003 0 Persistence Time: 644 hr
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