- Double-bond stereo
Ethyl (2E,4E,6E,8E)-9-(4-hydroxy-2,3,6-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)C)O)C
InChI=1S/C22H28O3/c1-7-25-22(24)13-16(3)10-8-9-15(2)11-12-20-17(4)14-21(23)19(6)18(20)5/h8-14,23H,7H2,1-6H3/b10-8+,12-11+,15-9+,16-13+
NIOLMQBHFHVZML-PAAZSCCJSA-N
CSID:4943399, http://www.chemspider.com/Chemical-Structure.4943399.html (accessed 12:03, Mar 29, 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) = 7.41 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 441.11 (Adapted Stein & Brown method) Melting Pt (deg C): 166.51 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4.92E-009 (Modified Grain method) Subcooled liquid VP: 1.41E-007 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): 0.01273 log Kow used: 7.41 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.39604 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Acrylates Phenols Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.80E-009 atm-m3/mole Group Method: 1.04E-011 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 1.731E-007 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 7.41 (KowWin est) Log Kaw used: -6.809 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 14.219 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.0395 Biowin2 (Non-Linear Model) : 0.9926 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.4188 (weeks-months) Biowin4 (Primary Survey Model) : 3.4196 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3276 Biowin6 (MITI Non-Linear Model): 0.0649 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.7760 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): 1.88E-005 Pa (1.41E-007 mm Hg) Log Koa (Koawin est ): 14.219 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.16 Octanol/air (Koa) model: 40.6 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.852 Mackay model : 0.927 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 420.5067 E-12 cm3/molecule-sec Half-Life = 0.025 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 18.314 Min 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 Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 0.89 (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 = 4.254 (BCF = 1.794e+004) log Kow used: 7.41 (estimated) Volatilization from Water: Henry LC: 1.04E-011 atm-m3/mole (estimated by Group SAR Method) Half-Life from Model River: 1.039E+008 hours (4.328E+006 days) Half-Life from Model Lake : 1.133E+009 hours (4.722E+007 days) Removal In Wastewater Treatment: Total removal: 93.96 percent Total biodegradation: 0.78 percent Total sludge adsorption: 93.18 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 0.000269 0.242 1000 Water 1.69 900 1000 Soil 39.7 1.8e+003 1000 Sediment 58.6 8.1e+003 0 Persistence Time: 3.97e+003 hr
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