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2,5-Dimethylphenyl 10-undecenoate
Cc1ccc(c(c1)OC(=O)CCCCCCCCC=C)C
InChI=1S/C19H28O2/c1-4-5-6-7-8-9-10-11-12-19(20)21-18-15-16(2)13-14-17(18)3/h4,13-15H,1,5-12H2,2-3H3
SBDSJOGZFJEOPD-UHFFFAOYSA-N
CSID:1367430, http://www.chemspider.com/Chemical-Structure.1367430.html (accessed 04:20, 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) = 6.97 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 362.64 (Adapted Stein & Brown method) Melting Pt (deg C): 110.42 (Mean or Weighted MP) VP(mm Hg,25 deg C): 9.55E-006 (Modified Grain method) Subcooled liquid VP: 6.6E-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): 0.01606 log Kow used: 6.97 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.0075056 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 7.53E-004 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.257E-004 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 6.97 (KowWin est) Log Kaw used: -1.512 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 8.482 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8937 Biowin2 (Non-Linear Model) : 0.9844 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.5523 (weeks-months) Biowin4 (Primary Survey Model) : 3.5235 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.7193 Biowin6 (MITI Non-Linear Model): 0.7579 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.0345 Ready Biodegradability Prediction: NO Hydrocarbon Biodegradation (BioHCwin v1.01): Structure incompatible with current estimation method! Sorption to aerosols (25 Dec C)[AEROWIN v1.00]: Vapor pressure (liquid/subcooled): 0.0088 Pa (6.6E-005 mm Hg) Log Koa (Koawin est ): 8.482 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.000341 Octanol/air (Koa) model: 7.45E-005 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.0122 Mackay model : 0.0265 Octanol/air (Koa) model: 0.00592 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 42.9907 E-12 cm3/molecule-sec Half-Life = 0.249 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 2.986 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 1.200000 E-17 cm3/molecule-sec Half-Life = 0.955 Days (at 7E11 mol/cm3) Half-Life = 22.920 Hrs Fraction sorbed to airborne particulates (phi): 0.0194 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 5.023E+004 Log Koc: 4.701 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 2.590E-001 L/mol-sec Kb Half-Life at pH 8: 30.973 days Kb Half-Life at pH 7: 309.729 days Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 3.165 (BCF = 1463) log Kow used: 6.97 (estimated) Volatilization from Water: Henry LC: 0.000753 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.054 hours Half-Life from Model Lake : 175.7 hours (7.321 days) Removal In Wastewater Treatment: Total removal: 93.84 percent Total biodegradation: 0.78 percent Total sludge adsorption: 93.00 percent Total to Air: 0.07 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.0769 4.74 1000 Water 2.14 900 1000 Soil 29.9 1.8e+003 1000 Sediment 67.9 8.1e+003 0 Persistence Time: 2.9e+003 hr
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