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- Double-bond stereo
Hexyl (9Z)-9-octadecenoate
CCCCCCCC/C=C\CCCCCCCC(=O)OCCCCCC
InChI=1S/C24H46O2/c1-3-5-7-9-10-11-12-13-14-15-16-17-18-19-20-22-24(25)26-23-21-8-6-4-2/h13-14H,3-12,15-23H2,1-2H3/b14-13-
FIENEGBWDWHXGG-YPKPFQOOSA-N
CSID:4515600, http://www.chemspider.com/Chemical-Structure.4515600.html (accessed 17:48, May 23, 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) = 10.47 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 410.58 (Adapted Stein & Brown method) Melting Pt (deg C): 125.20 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4.61E-007 (Modified Grain method) Subcooled liquid VP: 4.59E-006 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): 5.607e-006 log Kow used: 10.47 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 6.5176e-006 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 5.92E-002 atm-m3/mole Group Method: 4.15E-002 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 3.966E-002 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 10.47 (KowWin est) Log Kaw used: 0.384 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 10.086 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.9640 Biowin2 (Non-Linear Model) : 0.9962 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 3.1258 (weeks ) Biowin4 (Primary Survey Model) : 4.0859 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.9172 Biowin6 (MITI Non-Linear Model): 0.9336 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.5601 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): 0.000612 Pa (4.59E-006 mm Hg) Log Koa (Koawin est ): 10.086 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0049 Octanol/air (Koa) model: 0.00299 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.15 Mackay model : 0.282 Octanol/air (Koa) model: 0.193 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 81.8937 E-12 cm3/molecule-sec [Cis-isomer] OVERALL OH Rate Constant = 89.4937 E-12 cm3/molecule-sec [Trans-isomer] Half-Life = 1.567 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer] Half-Life = 1.434 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): 0.216 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.333E+006 Log Koc: 6.125 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 2.417E-002 L/mol-sec Kb Half-Life at pH 8: 331.881 days Kb Half-Life at pH 7: 9.086 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 0.500 (BCF = 3.162) log Kow used: 10.47 (estimated) Volatilization from Water: Henry LC: 0.0415 atm-m3/mole (estimated by Group SAR Method) Half-Life from Model River: 1.981 hours Half-Life from Model Lake : 182.2 hours (7.59 days) Removal In Wastewater Treatment: Total removal: 94.04 percent Total biodegradation: 0.78 percent Total sludge adsorption: 93.26 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 0.0476 1.26 1000 Water 3.74 360 1000 Soil 28.1 720 1000 Sediment 68.1 3.24e+003 0 Persistence Time: 1.24e+003 hr
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