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- Double-bond stereo
Diethyl (2E,4E,6E,8E,10E,12E,14E,16E,18E)-4,8,13,17-tetramethyl-2,4,6,8,10,12,14,16,18-icosanonaenedioate
CCOC(=O)/C=C/C(=C/C=C/C(=C/C=C/C=C(/C=C/C=C(/C=C/C(=O)OCC)\C)\C)/C)/C
InChI=1S/C28H36O4/c1-7-31-27(29)21-19-25(5)17-11-15-23(3)13-9-10-14-24(4)16-12-18-26(6)20-22-28(30)32-8-2/h9-22H,7-8H2,1-6H3/b10-9+,15-11+,16-12+,21-19+,22-20+,23-13+,24-14+,25-17+,26-18+
MOZKVDJSWNDVRW-WRKLCVEESA-N
CSID:4940995, http://www.chemspider.com/Chemical-Structure.4940995.html (accessed 23:56, Apr 24, 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) = 9.50 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 482.33 (Adapted Stein & Brown method) Melting Pt (deg C): 15.71 (Mean or Weighted MP) VP(mm Hg,25 deg C): 7.66E-008 (Modified Grain method) Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 1.399e-005 log Kow used: 9.50 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.0029943 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Acrylates Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 9.52E-006 atm-m3/mole Group Method: 1.86E-011 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 3.145E-003 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 9.50 (KowWin est) Log Kaw used: -3.410 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 12.910 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8881 Biowin2 (Non-Linear Model) : 0.9931 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.5148 (weeks-months) Biowin4 (Primary Survey Model) : 3.6758 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2887 Biowin6 (MITI Non-Linear Model): 0.0216 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.2750 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): 1.02E-005 Pa (7.66E-008 mm Hg) Log Koa (Koawin est ): 12.910 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.294 Octanol/air (Koa) model: 2 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.914 Mackay model : 0.959 Octanol/air (Koa) model: 0.994 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 488.9964 E-12 cm3/molecule-sec [Cis-isomer] OVERALL OH Rate Constant = 491.2574 E-12 cm3/molecule-sec [Trans-isomer] Half-Life = 15.749 Min (12-hr day; 1.5E6 OH/cm3) [Cis-isomer] Half-Life = 15.676 Min (12-hr day; 1.5E6 OH/cm3) [Trans-isomer] Ozone Reaction: OVERALL Ozone Rate Constant = 21.147499 E-17 cm3/molecule-sec [Cis-] OVERALL Ozone Rate Constant = 21.234999 E-17 cm3/molecule-sec [Trans-] Half-Life = 78.035 Min (at 7E11 mol/cm3) [Cis-isomer] Half-Life = 77.713 Min (at 7E11 mol/cm3) [Trans-isomer] Fraction sorbed to airborne particulates (phi): 0.937 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.345E+006 Log Koc: 6.129 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 1.767E-002 L/mol-sec Kb Half-Life at pH 8: 1.243 years Kb Half-Life at pH 7: 12.430 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 1.387 (BCF = 24.36) log Kow used: 9.50 (estimated) Volatilization from Water: Henry LC: 1.86E-011 atm-m3/mole (estimated by Group SAR Method) Half-Life from Model River: 6.577E+007 hours (2.741E+006 days) Half-Life from Model Lake : 7.175E+008 hours (2.99E+007 days) Removal In Wastewater Treatment: Total removal: 94.03 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 0.000693 0.374 1000 Water 1.62 900 1000 Soil 38.7 1.8e+003 1000 Sediment 59.7 8.1e+003 0 Persistence Time: 3.94e+003 hr
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