Try beta.chemspider
- Double-bond stereo
(2E,6E)-3,7,11-Trimethyl-2,6,10-dodecatrien-1-yl (3E,7E)-4,8,12-trimethyl-3,7,11-tridecatrienoate
CC(=CCC/C(=C/CC/C(=C/CC(=O)OC/C=C(\C)/CC/C=C(\C)/CCC=C(C)C)/C)/C)C
InChI=1S/C31H50O2/c1-25(2)13-9-15-27(5)17-11-19-29(7)21-22-31(32)33-24-23-30(8)20-12-18-28(6)16-10-14-26(3)4/h13-14,17-18,21,23H,9-12,15-16,19-20,22,24H2,1-8H3/b27-17+,28-18+,29-21+,30-23+
NNZPUHNTEVTLKH-VIXFLFLMSA-N
CSID:4950176, http://www.chemspider.com/Chemical-Structure.4950176.html (accessed 00:23, Apr 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) = 13.17 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 490.68 (Adapted Stein & Brown method) Melting Pt (deg C): 107.19 (Mean or Weighted MP) VP(mm Hg,25 deg C): 7.38E-009 (Modified Grain method) Subcooled liquid VP: 4.72E-008 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): 7.855e-009 log Kow used: 13.17 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1.4694e-006 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 6.12E-001 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 5.622E-001 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 13.17 (KowWin est) Log Kaw used: 1.398 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 11.772 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7052 Biowin2 (Non-Linear Model) : 0.6527 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.3345 (weeks-months) Biowin4 (Primary Survey Model) : 3.4206 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2376 Biowin6 (MITI Non-Linear Model): 0.0283 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.1901 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): 6.29E-006 Pa (4.72E-008 mm Hg) Log Koa (Koawin est ): 11.772 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.477 Octanol/air (Koa) model: 0.145 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.945 Mackay model : 0.974 Octanol/air (Koa) model: 0.921 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 533.4625 E-12 cm3/molecule-sec Half-Life = 0.020 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 14.436 Min Ozone Reaction: OVERALL Ozone Rate Constant = 258.000000 E-17 cm3/molecule-sec Half-Life = 0.004 Days (at 7E11 mol/cm3) Half-Life = 6.396 Min Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 0.96 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 4.042E+007 Log Koc: 7.607 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 5.643E-001 L/mol-sec Kb Half-Life at pH 8: 14.216 days Kb Half-Life at pH 7: 142.162 days Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 0.500 (BCF = 3.162) log Kow used: 13.17 (estimated) Volatilization from Water: Henry LC: 0.612 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.178 hours Half-Life from Model Lake : 202.6 hours (8.44 days) Removal In Wastewater Treatment: Total removal: 94.04 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 0.00135 0.0873 1000 Water 1.9 900 1000 Soil 28 1.8e+003 1000 Sediment 70.1 8.1e+003 0 Persistence Time: 3.1e+003 hr
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