- Double-bond stereo
(5E,8E,11E)-5,8,11-Heptadecatrien-1-ol
CCCCC/C=C/C/C=C/C/C=C/CCCCO
InChI=1S/C17H30O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18/h6-7,9-10,12-13,18H,2-5,8,11,14-17H2,1H3/b7-6+,10-9+,13-12+
LFDJMNOXMZERKZ-YHTMAJSVSA-N
CSID:4518884, http://www.chemspider.com/Chemical-Structure.4518884.html (accessed 15:29, 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) = 6.58 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 353.78 (Adapted Stein & Brown method) Melting Pt (deg C): 63.56 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.77E-006 (Modified Grain method) Subcooled liquid VP: 4.06E-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): 0.1828 log Kow used: 6.58 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.23446 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.70E-004 atm-m3/mole Group Method: 1.58E-005 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 3.191E-006 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 6.58 (KowWin est) Log Kaw used: -1.957 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 8.537 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8955 Biowin2 (Non-Linear Model) : 0.9179 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 3.1041 (weeks ) Biowin4 (Primary Survey Model) : 3.8850 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.6600 Biowin6 (MITI Non-Linear Model): 0.6869 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.3903 Ready Biodegradability Prediction: YES Hydrocarbon Biodegradation (BioHCwin v1.01): Structure incompatible with current estimation method! Sorption to aerosols (25 Dec C)[AEROWIN v1.00]: Vapor pressure (liquid/subcooled): 0.000541 Pa (4.06E-006 mm Hg) Log Koa (Koawin est ): 8.537 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.00554 Octanol/air (Koa) model: 8.45E-005 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.167 Mackay model : 0.307 Octanol/air (Koa) model: 0.00672 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 184.4948 E-12 cm3/molecule-sec [Cis-isomer] OVERALL OH Rate Constant = 207.2948 E-12 cm3/molecule-sec [Trans-isomer] Half-Life = 0.696 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer] Half-Life = 0.619 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer] Ozone Reaction: OVERALL Ozone Rate Constant = 39.000000 E-17 cm3/molecule-sec [Cis-] OVERALL Ozone Rate Constant = 60.000000 E-17 cm3/molecule-sec [Trans-] Half-Life = 0.705 Hrs (at 7E11 mol/cm3) [Cis-isomer] Half-Life = 0.458 Hrs (at 7E11 mol/cm3) [Trans-isomer] Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 0.237 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 6982 Log Koc: 3.844 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 = 2.867 (BCF = 735.9) log Kow used: 6.58 (estimated) Volatilization from Water: Henry LC: 0.00027 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 5.046 hours Half-Life from Model Lake : 187.7 hours (7.823 days) Removal In Wastewater Treatment: Total removal: 93.55 percent Total biodegradation: 0.78 percent Total sludge adsorption: 92.70 percent Total to Air: 0.07 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.0217 0.468 1000 Water 4.84 360 1000 Soil 32 720 1000 Sediment 63.1 3.24e+003 0 Persistence Time: 1.09e+003 hr
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