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- Double-bond stereo
Methyl (9E)-9-octadecenoate
CCCCCCCC/C=C/CCCCCCCC(=O)OC
InChI=1S/C19H36O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19(20)21-2/h10-11H,3-9,12-18H2,1-2H3/b11-10+
QYDYPVFESGNLHU-ZHACJKMWSA-N
CSID:4444205, http://www.chemspider.com/Chemical-Structure.4444205.html (accessed 21:36, 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) = 8.02 Log Kow (Exper. database match) = 7.45 Exper. Ref: Krop,HB et al. (1997) Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 352.56 (Adapted Stein & Brown method) Melting Pt (deg C): 80.09 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.000115 (Modified Grain method) MP (exp database): -19.9 deg C BP (exp database): 218.5 @ 20 mm Hg deg C VP (exp database): 6.29E-06 mm Hg at 25 deg C Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 0.005588 log Kow used: 7.45 (expkow database) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.0025525 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.44E-002 atm-m3/mole Group Method: 7.73E-003 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 8.029E-003 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 7.45 (exp database) Log Kaw used: -0.230 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 7.680 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8890 Biowin2 (Non-Linear Model) : 0.9912 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.9825 (weeks ) Biowin4 (Primary Survey Model) : 3.9180 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.8788 Biowin6 (MITI Non-Linear Model): 0.9256 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.7479 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): 0.000839 Pa (6.29E-006 mm Hg) Log Koa (Koawin est ): 7.680 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.00358 Octanol/air (Koa) model: 1.17E-005 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.114 Mackay model : 0.222 Octanol/air (Koa) model: 0.000939 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 74.7180 E-12 cm3/molecule-sec [Cis-isomer] OVERALL OH Rate Constant = 82.3180 E-12 cm3/molecule-sec [Trans-isomer] Half-Life = 1.718 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer] Half-Life = 1.559 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): 0.168 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 6.244E+004 Log Koc: 4.795 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 3.016E-002 L/mol-sec Kb Half-Life at pH 8: 266.000 days Kb Half-Life at pH 7: 7.283 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 2.694 (BCF = 493.7) log Kow used: 7.45 (expkow database) Volatilization from Water: Henry LC: 0.00773 atm-m3/mole (estimated by Group SAR Method) Half-Life from Model River: 1.888 hours Half-Life from Model Lake : 165 hours (6.874 days) Removal In Wastewater Treatment: Total removal: 94.00 percent Total biodegradation: 0.78 percent Total sludge adsorption: 93.02 percent Total to Air: 0.21 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.0521 1.31 1000 Water 3.9 360 1000 Soil 28.7 720 1000 Sediment 67.4 3.24e+003 0 Persistence Time: 1.21e+003 hr
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