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- Double-bond stereo
3-[(8E)-8-Pentadecen-1-yl]phenol
CCCCCC/C=C/CCCCCCCc1cccc(c1)O
InChI=1S/C21H34O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-16-20-17-15-18-21(22)19-20/h7-8,15,17-19,22H,2-6,9-14,16H2,1H3/b8-7+
YLKVIMNNMLKUGJ-BQYQJAHWSA-N
CSID:4474945, http://www.chemspider.com/Chemical-Structure.4474945.html (accessed 22:28, Apr 25, 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) = 8.72 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 398.96 (Adapted Stein & Brown method) Melting Pt (deg C): 141.64 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.24E-007 (Modified Grain method) Subcooled liquid VP: 1.87E-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): 0.001611 log Kow used: 8.72 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.002949 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Phenols Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.87E-005 atm-m3/mole Group Method: 2.56E-005 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 3.064E-005 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 8.72 (KowWin est) Log Kaw used: -2.931 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 11.651 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8824 Biowin2 (Non-Linear Model) : 0.8852 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.8105 (weeks ) Biowin4 (Primary Survey Model) : 3.6515 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.4100 Biowin6 (MITI Non-Linear Model): 0.3631 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.1548 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): 0.000249 Pa (1.87E-006 mm Hg) Log Koa (Koawin est ): 11.651 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.012 Octanol/air (Koa) model: 0.11 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.303 Mackay model : 0.49 Octanol/air (Koa) model: 0.898 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 155.4202 E-12 cm3/molecule-sec [Cis-isomer] OVERALL OH Rate Constant = 163.0202 E-12 cm3/molecule-sec [Trans-isomer] Half-Life = 0.826 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer] Half-Life = 0.787 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer] Ozone Reaction: OVERALL Ozone Rate Constant = 13.000000 E-17 cm3/molecule-sec [Cis-] OVERALL Ozone Rate Constant = 20.000000 E-17 cm3/molecule-sec [Trans-] Half-Life = 2.116 Hrs (at 7E11 mol/cm3) [Cis-isomer] Half-Life = 1.375 Hrs (at 7E11 mol/cm3) [Trans-isomer] Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 0.397 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 2.397E+006 Log Koc: 6.380 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 = 0.953 (BCF = 8.973) log Kow used: 8.72 (estimated) Volatilization from Water: Henry LC: 2.56E-005 atm-m3/mole (estimated by Group SAR Method) Half-Life from Model River: 41.55 hours (1.731 days) Half-Life from Model Lake : 599.1 hours (24.96 days) Removal In Wastewater Treatment: Total removal: 94.03 percent Total biodegradation: 0.78 percent Total sludge adsorption: 93.25 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 0.0349 0.928 1000 Water 3.75 360 1000 Soil 28.2 720 1000 Sediment 68 3.24e+003 0 Persistence Time: 1.24e+003 hr
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