- Double-bond stereo
Ethyl (2E,4E,6E,8E)-9-(3-chloro-2,4,6-trimethylphenyl)-3,7-dimethyl-2,4,6,8-nonatetraenoate
CCOC(=O)/C=C(\C)/C=C/C=C(\C)/C=C/c1c(cc(c(c1C)Cl)C)C
InChI=1S/C22H27ClO2/c1-7-25-21(24)13-16(3)10-8-9-15(2)11-12-20-17(4)14-18(5)22(23)19(20)6/h8-14H,7H2,1-6H3/b10-8+,12-11+,15-9+,16-13+
NXIHLBSXOXSDDK-PAAZSCCJSA-N
CSID:4947421, http://www.chemspider.com/Chemical-Structure.4947421.html (accessed 00:49, Apr 20, 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) = 8.53 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 424.97 (Adapted Stein & Brown method) Melting Pt (deg C): 149.76 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.1E-007 (Modified Grain method) Subcooled liquid VP: 2.04E-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): 0.0002837 log Kow used: 8.53 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.0029858 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Acrylates Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.71E-005 atm-m3/mole Group Method: 7.22E-008 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 1.831E-004 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 8.53 (KowWin est) Log Kaw used: -2.955 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 11.485 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7324 Biowin2 (Non-Linear Model) : 0.8465 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.1151 (months ) Biowin4 (Primary Survey Model) : 3.1879 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2147 Biowin6 (MITI Non-Linear Model): 0.0197 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.2589 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): 0.000272 Pa (2.04E-006 mm Hg) Log Koa (Koawin est ): 11.485 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.011 Octanol/air (Koa) model: 0.075 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.285 Mackay model : 0.469 Octanol/air (Koa) model: 0.857 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 229.8894 E-12 cm3/molecule-sec Half-Life = 0.047 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.558 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 68.445000 E-17 cm3/molecule-sec Half-Life = 0.017 Days (at 7E11 mol/cm3) Half-Life = 24.110 Min Fraction sorbed to airborne particulates (phi): 0.377 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 3.676E+005 Log Koc: 5.565 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 6.237E-003 L/mol-sec Kb Half-Life at pH 8: 3.521 years Kb Half-Life at pH 7: 35.212 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 2.713 (BCF = 516.3) log Kow used: 8.53 (estimated) Volatilization from Water: Henry LC: 7.22E-008 atm-m3/mole (estimated by Group SAR Method) Half-Life from Model River: 1.536E+004 hours (640.2 days) Half-Life from Model Lake : 1.678E+005 hours (6991 days) Removal In Wastewater Treatment: Total removal: 94.03 percent Total biodegradation: 0.78 percent Total sludge adsorption: 93.25 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 0.00297 0.295 1000 Water 1.4 1.44e+003 1000 Soil 29.9 2.88e+003 1000 Sediment 68.7 1.3e+004 0 Persistence Time: 4.69e+003 hr
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