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- Double-bond stereo
(9E)-1,9-Heptadecadiene-4,6-diyne-3,8-diol
CCCCCCC/C=C/C(C#CC#CC(C=C)O)O
InChI=1S/C17H24O2/c1-3-5-6-7-8-9-10-14-17(19)15-12-11-13-16(18)4-2/h4,10,14,16-19H,2-3,5-9H2,1H3/b14-10+
QWCNQXNAFCBLLV-GXDHUFHOSA-N
CSID:4446384, http://www.chemspider.com/Chemical-Structure.4446384.html (accessed 18:41, May 21, 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) = 4.77 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 384.54 (Adapted Stein & Brown method) Melting Pt (deg C): 149.73 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.24E-008 (Modified Grain method) Subcooled liquid VP: 2.3E-007 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): 1.745 log Kow used: 4.77 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 26.353 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Vinyl/Allyl Alcohols Propargyl Alc-hindered Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.69E-007 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.435E-009 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.77 (KowWin est) Log Kaw used: -5.161 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 9.931 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.0495 Biowin2 (Non-Linear Model) : 0.9674 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 3.2420 (weeks ) Biowin4 (Primary Survey Model) : 4.0000 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.4863 Biowin6 (MITI Non-Linear Model): 0.3909 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.1609 Ready Biodegradability Prediction: NO Hydrocarbon Biodegradation (BioHCwin v1.01): Structure incompatible with current estimation method! Sorption to aerosols (25 Dec C)[AEROWIN v1.00]: Vapor pressure (liquid/subcooled): 3.07E-005 Pa (2.3E-007 mm Hg) Log Koa (Koawin est ): 9.931 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0978 Octanol/air (Koa) model: 0.00209 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.779 Mackay model : 0.887 Octanol/air (Koa) model: 0.143 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 174.8771 E-12 cm3/molecule-sec [Cis-isomer] OVERALL OH Rate Constant = 182.4771 E-12 cm3/molecule-sec [Trans-isomer] Half-Life = 0.734 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer] Half-Life = 0.703 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer] Ozone Reaction: OVERALL Ozone Rate Constant = 14.205999 E-17 cm3/molecule-sec [Cis-] OVERALL Ozone Rate Constant = 21.206001 E-17 cm3/molecule-sec [Trans-] Half-Life = 1.936 Hrs (at 7E11 mol/cm3) [Cis-isomer] Half-Life = 1.297 Hrs (at 7E11 mol/cm3) [Trans-isomer] Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 0.833 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 300.4 Log Koc: 2.478 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 = 2.974 (BCF = 941) log Kow used: 4.77 (estimated) Volatilization from Water: Henry LC: 1.69E-007 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 5592 hours (233 days) Half-Life from Model Lake : 6.114E+004 hours (2547 days) Removal In Wastewater Treatment: Total removal: 69.10 percent Total biodegradation: 0.62 percent Total sludge adsorption: 68.48 percent Total to Air: 0.00 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.0712 0.835 1000 Water 20.1 360 1000 Soil 65.9 720 1000 Sediment 13.9 3.24e+003 0 Persistence Time: 540 hr
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