- Double-bond stereo
2-{[(9Z)-9-Octadecen-1-yloxy]methyl}oxirane
CCCCCCCC/C=C\CCCCCCCCOCC1CO1
InChI=1S/C21H40O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-22-19-21-20-23-21/h9-10,21H,2-8,11-20H2,1H3/b10-9-
DDHJMUWKDMGQFH-KTKRTIGZSA-N
CSID:4940567, http://www.chemspider.com/Chemical-Structure.4940567.html (accessed 11:49, 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) = 7.74 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 378.36 (Adapted Stein & Brown method) Melting Pt (deg C): 111.10 (Mean or Weighted MP) VP(mm Hg,25 deg C): 8.85E-006 (Modified Grain method) Subcooled liquid VP: 6.22E-005 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): 0.002159 log Kow used: 7.74 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.0064203 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Epoxides Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.03E-004 atm-m3/mole Group Method: 1.73E-005 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 1.750E-003 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 7.74 (KowWin est) Log Kaw used: -2.081 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 9.821 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.0067 Biowin2 (Non-Linear Model) : 0.0013 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.7630 (weeks ) Biowin4 (Primary Survey Model) : 3.6291 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.5852 Biowin6 (MITI Non-Linear Model): 0.4993 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.1125 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): 0.00829 Pa (6.22E-005 mm Hg) Log Koa (Koawin est ): 9.821 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.000362 Octanol/air (Koa) model: 0.00163 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.0129 Mackay model : 0.0281 Octanol/air (Koa) model: 0.115 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 92.6789 E-12 cm3/molecule-sec [Cis-isomer] OVERALL OH Rate Constant = 100.2789 E-12 cm3/molecule-sec [Trans-isomer] Half-Life = 1.385 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer] Half-Life = 1.280 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): 0.0205 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.49E+004 Log Koc: 4.173 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Ka (acid-catalyzed) at 25 deg C : 3.545E-003 L/mol-sec Ka Half-Life at pH 7: 61.947 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 2.296 (BCF = 197.5) log Kow used: 7.74 (estimated) Volatilization from Water: Henry LC: 0.000203 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 7.034 hours Half-Life from Model Lake : 227.8 hours (9.491 days) Removal In Wastewater Treatment: Total removal: 94.00 percent Total biodegradation: 0.78 percent Total sludge adsorption: 93.22 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 0.0464 1.2 1000 Water 3.83 360 1000 Soil 28.2 720 1000 Sediment 67.9 3.24e+003 0 Persistence Time: 1.23e+003 hr
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