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- Double-bond stereo
Methyl (9E,12E)-9,12-octadecadienoate
CCCCC/C=C/C/C=C/CCCCCCCC(=O)OC
InChI=1S/C19H34O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19(20)21-2/h7-8,10-11H,3-6,9,12-18H2,1-2H3/b8-7+,11-10+
WTTJVINHCBCLGX-ZDVGBALWSA-N
CSID:4515259, http://www.chemspider.com/Chemical-Structure.4515259.html (accessed 12:22, Apr 24, 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) = 7.80 Log Kow (Exper. database match) = 6.82 Exper. Ref: Krop,HB et al. (1997) Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 356.14 (Adapted Stein & Brown method) Melting Pt (deg C): 70.75 (Mean or Weighted MP) VP(mm Hg,25 deg C): 9.44E-005 (Modified Grain method) MP (exp database): -35 deg C BP (exp database): 215 @ 20 mm Hg deg C VP (exp database): 3.67E-06 mm Hg at 25 deg C Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 0.01981 log Kow used: 6.82 (expkow database) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.0056085 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.26E-002 atm-m3/mole Group Method: 2.03E-003 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 1.846E-003 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 6.82 (exp database) Log Kaw used: -0.288 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 7.108 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8900 Biowin2 (Non-Linear Model) : 0.9914 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.9870 (weeks ) Biowin4 (Primary Survey Model) : 3.9209 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.7984 Biowin6 (MITI Non-Linear Model): 0.8554 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.5488 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): 0.000489 Pa (3.67E-006 mm Hg) Log Koa (Koawin est ): 7.108 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.00613 Octanol/air (Koa) model: 3.15E-006 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.181 Mackay model : 0.329 Octanol/air (Koa) model: 0.000252 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 127.8128 E-12 cm3/molecule-sec [Cis-isomer] OVERALL OH Rate Constant = 143.0128 E-12 cm3/molecule-sec [Trans-isomer] Half-Life = 1.004 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer] Half-Life = 0.897 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer] Ozone Reaction: OVERALL Ozone Rate Constant = 26.000000 E-17 cm3/molecule-sec [Cis-] OVERALL Ozone Rate Constant = 40.000000 E-17 cm3/molecule-sec [Trans-] Half-Life = 1.058 Hrs (at 7E11 mol/cm3) [Cis-isomer] Half-Life = 0.688 Hrs (at 7E11 mol/cm3) [Trans-isomer] Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 0.255 (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 = 3.051 (BCF = 1126) log Kow used: 6.82 (expkow database) Volatilization from Water: Henry LC: 0.00203 atm-m3/mole (estimated by Group SAR Method) Half-Life from Model River: 2.246 hours Half-Life from Model Lake : 168.4 hours (7.016 days) Removal In Wastewater Treatment: Total removal: 93.78 percent Total biodegradation: 0.77 percent Total sludge adsorption: 92.77 percent Total to Air: 0.24 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.0312 0.693 1000 Water 4.36 360 1000 Soil 30.9 720 1000 Sediment 64.7 3.24e+003 0 Persistence Time: 1.12e+003 hr
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