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- Double-bond stereo
(1Z,3E,5E)-1-Bromo-1,3,5-pentadecatrien-7-ol
CCCCCCCCC(/C=C/C=C/C=C\Br)O
InChI=1S/C15H25BrO/c1-2-3-4-5-6-9-12-15(17)13-10-7-8-11-14-16/h7-8,10-11,13-15,17H,2-6,9,12H2,1H3/b8-7+,13-10+,14-11-
PANNGFHSQKZGFW-IXBXMYQLSA-N
CSID:9067224, http://www.chemspider.com/Chemical-Structure.9067224.html (accessed 16:00, Apr 26, 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) = 5.86 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 357.45 (Adapted Stein & Brown method) Melting Pt (deg C): 85.54 (Mean or Weighted MP) VP(mm Hg,25 deg C): 8.38E-007 (Modified Grain method) Subcooled liquid VP: 3.19E-006 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): 0.3853 log Kow used: 5.86 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1.2978 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Vinyl/Allyl Halides Vinyl/Allyl Alcohols Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.08E-005 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 8.622E-007 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.86 (KowWin est) Log Kaw used: -3.355 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 9.215 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8251 Biowin2 (Non-Linear Model) : 0.0600 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 3.0207 (weeks ) Biowin4 (Primary Survey Model) : 3.8470 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.4065 Biowin6 (MITI Non-Linear Model): 0.0675 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.5056 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): 0.000425 Pa (3.19E-006 mm Hg) Log Koa (Koawin est ): 9.215 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.00705 Octanol/air (Koa) model: 0.000403 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.203 Mackay model : 0.361 Octanol/air (Koa) model: 0.0312 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 97.6081 E-12 cm3/molecule-sec [Cis-isomer] OVERALL OH Rate Constant = 104.0681 E-12 cm3/molecule-sec [Trans-isomer] Half-Life = 1.315 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer] Half-Life = 1.233 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer] Ozone Reaction: OVERALL Ozone Rate Constant = 0.682150 E-17 cm3/molecule-sec [Cis-] OVERALL Ozone Rate Constant = 1.250900 E-17 cm3/molecule-sec [Trans-] Half-Life = 1.680 Days (at 7E11 mol/cm3) [Cis-isomer] Half-Life = 21.987 Hrs (at 7E11 mol/cm3) [Trans-isomer] Fraction sorbed to airborne particulates (phi): 0.282 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 3324 Log Koc: 3.522 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 = 2.814 (BCF = 650.9) log Kow used: 5.86 (estimated) Volatilization from Water: Henry LC: 1.08E-005 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 95.87 hours (3.994 days) Half-Life from Model Lake : 1191 hours (49.64 days) Removal In Wastewater Treatment: Total removal: 91.46 percent Total biodegradation: 0.76 percent Total sludge adsorption: 90.68 percent Total to Air: 0.02 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.129 2.47 1000 Water 8.64 360 1000 Soil 40 720 1000 Sediment 51.2 3.24e+003 0 Persistence Time: 883 hr
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