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- Double-bond stereo
Methyl (9Z,11E)-9,11-octadecadienoate
O=C(OC)CCCCCCC/C=C\C=C\CCCCCC
InChI=1S/C19H34O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19(20)21-2/h8-11H,3-7,12-18H2,1-2H3/b9-8+,11-10-
KVIWYYOMPLJRMC-OCBXPSTGSA-N
CSID:9923140, http://www.chemspider.com/Chemical-Structure.9923140.html (accessed 18:33, May 21, 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 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): 3.5E-005 (Modified Grain method) Subcooled liquid VP: 9.44E-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): 0.00288 log Kow used: 7.80 (estimated) 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 : 1.03E-002 atm-m3/mole Group Method: 1.69E-003 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 4.709E-003 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 7.80 (KowWin est) Log Kaw used: -0.376 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 8.176 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): 0.0126 Pa (9.44E-005 mm Hg) Log Koa (Koawin est ): 8.176 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.000238 Octanol/air (Koa) model: 3.68E-005 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.00854 Mackay model : 0.0187 Octanol/air (Koa) model: 0.00294 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 157.4919 E-12 cm3/molecule-sec Half-Life = 0.068 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.815 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 32.000000 E-17 cm3/molecule-sec Half-Life = 0.036 Days (at 7E11 mol/cm3) Half-Life = 51.570 Min Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 0.0136 (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 = 2.213 (BCF = 163.3) log Kow used: 7.80 (estimated) Volatilization from Water: Henry LC: 0.00169 atm-m3/mole (estimated by Group SAR Method) Half-Life from Model River: 2.346 hours Half-Life from Model Lake : 169.5 hours (7.062 days) Removal In Wastewater Treatment: Total removal: 94.01 percent Total biodegradation: 0.78 percent Total sludge adsorption: 93.21 percent Total to Air: 0.02 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.0221 0.563 1000 Water 3.82 360 1000 Soil 28.3 720 1000 Sediment 67.9 3.24e+003 0 Persistence Time: 1.22e+003 hr
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