Try beta.chemspider
- Double-bond stereo
Ethyl (2E,6E,10E)-3,7,11,15-tetramethyl-2,6,10,14-hexadecatetraenoate
CCOC(=O)/C=C(\C)/CC/C=C(\C)/CC/C=C(\C)/CCC=C(C)C
InChI=1S/C22H36O2/c1-7-24-22(23)17-21(6)16-10-15-20(5)14-9-13-19(4)12-8-11-18(2)3/h11,13,15,17H,7-10,12,14,16H2,1-6H3/b19-13+,20-15+,21-17+
BFYVSGCRUDETNO-JYQWTDEISA-N
CSID:4517942, http://www.chemspider.com/Chemical-Structure.4517942.html (accessed 07:38, May 13, 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) = 9.07 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 385.43 (Adapted Stein & Brown method) Melting Pt (deg C): 44.16 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.25E-005 (Modified Grain method) Subcooled liquid VP: 1.87E-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): 0.000142 log Kow used: 9.07 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.0055363 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Acrylates Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.37E-002 atm-m3/mole Group Method: 3.38E-004 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 3.852E-002 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 9.07 (KowWin est) Log Kaw used: -0.014 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 9.084 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7634 Biowin2 (Non-Linear Model) : 0.9142 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.6045 (weeks-months) Biowin4 (Primary Survey Model) : 3.5969 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.4397 Biowin6 (MITI Non-Linear Model): 0.1993 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.4183 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): 0.00249 Pa (1.87E-005 mm Hg) Log Koa (Koawin est ): 9.084 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0012 Octanol/air (Koa) model: 0.000298 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.0416 Mackay model : 0.0878 Octanol/air (Koa) model: 0.0233 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 300.3496 E-12 cm3/molecule-sec Half-Life = 0.036 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 25.640 Min Ozone Reaction: OVERALL Ozone Rate Constant = 136.393753 E-17 cm3/molecule-sec Half-Life = 0.008 Days (at 7E11 mol/cm3) Half-Life = 12.099 Min Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 0.0647 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 2.224E+005 Log Koc: 5.347 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 = 1.976 (BCF = 94.57) log Kow used: 9.07 (estimated) Volatilization from Water: Henry LC: 0.000338 atm-m3/mole (estimated by Group SAR Method) Half-Life from Model River: 5.02 hours Half-Life from Model Lake : 207.7 hours (8.653 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 0.00253 0.163 1000 Water 1.91 900 1000 Soil 28 1.8e+003 1000 Sediment 70.1 8.1e+003 0 Persistence Time: 3.09e+003 hr
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