- Double-bond stereo
2-[(9Z)-9-Octadecen-1-yloxy]ethanol
CCCCCCCC/C=C\CCCCCCCCOCCO
InChI=1S/C20H40O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-19-22-20-18-21/h9-10,21H,2-8,11-20H2,1H3/b10-9-
KWVPFECTOKLOBL-KTKRTIGZSA-N
CSID:4516857, http://www.chemspider.com/Chemical-Structure.4516857.html (accessed 09:42, Apr 18, 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) = 7.23 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 393.50 (Adapted Stein & Brown method) Melting Pt (deg C): 118.04 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.44E-008 (Modified Grain method) Subcooled liquid VP: 2.87E-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): 0.02258 log Kow used: 7.23 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.027552 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 4.55E-006 atm-m3/mole Group Method: 6.89E-007 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 6.265E-007 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 7.23 (KowWin est) Log Kaw used: -3.730 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 10.960 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.5186 Biowin2 (Non-Linear Model) : 0.1304 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.9581 (weeks ) Biowin4 (Primary Survey Model) : 3.7856 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.7978 Biowin6 (MITI Non-Linear Model): 0.8554 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.6091 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): 3.83E-005 Pa (2.87E-007 mm Hg) Log Koa (Koawin est ): 10.960 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0784 Octanol/air (Koa) model: 0.0224 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.739 Mackay model : 0.862 Octanol/air (Koa) model: 0.642 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 96.3416 E-12 cm3/molecule-sec [Cis-isomer] OVERALL OH Rate Constant = 103.9416 E-12 cm3/molecule-sec [Trans-isomer] Half-Life = 1.332 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer] Half-Life = 1.235 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): 0.801 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 4396 Log Koc: 3.643 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 = 2.999 (BCF = 997.7) log Kow used: 7.23 (estimated) Volatilization from Water: Henry LC: 6.89E-007 atm-m3/mole (estimated by Group SAR Method) Half-Life from Model River: 1504 hours (62.67 days) Half-Life from Model Lake : 1.656E+004 hours (689.8 days) Removal In Wastewater Treatment: Total removal: 93.92 percent Total biodegradation: 0.78 percent Total sludge adsorption: 93.14 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 0.0437 1.18 1000 Water 3.99 360 1000 Soil 29.2 720 1000 Sediment 66.8 3.24e+003 0 Persistence Time: 1.23e+003 hr
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