- Double-bond stereo
3-Methoxy-5-methyl-2-[(2E,6E)-3,7,11-trimethyl-2,6,10-dodecatrien-1-yl]phenyl acetate
Cc1cc(c(c(c1)OC(=O)C)C/C=C(\C)/CC/C=C(\C)/CCC=C(C)C)OC
InChI=1S/C25H36O3/c1-18(2)10-8-11-19(3)12-9-13-20(4)14-15-23-24(27-7)16-21(5)17-25(23)28-22(6)26/h10,12,14,16-17H,8-9,11,13,15H2,1-7H3/b19-12+,20-14+
WONLVFYKXMHSIQ-LCAIAVFMSA-N
CSID:4525175, http://www.chemspider.com/Chemical-Structure.4525175.html (accessed 13:36, Mar 31, 2023)
Validated by Experts, Validated by Users, Non-Validated, Removed by Users
Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module
Predicted data is generated using the US Environmental Protection Agency�s EPISuite
Log Octanol-Water Partition Coef (SRC): Log Kow (KOWWIN v1.67 estimate) = 9.16 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 446.40 (Adapted Stein & Brown method) Melting Pt (deg C): 158.38 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.6E-008 (Modified Grain method) Subcooled liquid VP: 6.04E-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): 5.689e-005 log Kow used: 9.16 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.0004516 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.76E-004 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.313E-004 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 9.16 (KowWin est) Log Kaw used: -1.948 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 11.108 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.9799 Biowin2 (Non-Linear Model) : 0.9935 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.2817 (weeks-months) Biowin4 (Primary Survey Model) : 3.4619 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3279 Biowin6 (MITI Non-Linear Model): 0.0784 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.0925 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): 8.05E-005 Pa (6.04E-007 mm Hg) Log Koa (Koawin est ): 11.108 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0373 Octanol/air (Koa) model: 0.0315 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.574 Mackay model : 0.749 Octanol/air (Koa) model: 0.716 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 338.3185 E-12 cm3/molecule-sec Half-Life = 0.032 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 22.763 Min Ozone Reaction: OVERALL Ozone Rate Constant = 129.000000 E-17 cm3/molecule-sec Half-Life = 0.009 Days (at 7E11 mol/cm3) Half-Life = 12.793 Min Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 0.661 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 5.035E+005 Log Koc: 5.702 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 1.552E+000 L/mol-sec Kb Half-Life at pH 8: 5.169 days Kb Half-Life at pH 7: 51.687 days Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 1.845 (BCF = 69.97) log Kow used: 9.16 (estimated) Volatilization from Water: Henry LC: 0.000276 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 6.161 hours Half-Life from Model Lake : 231.6 hours (9.652 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 0.00257 0.166 1000 Water 1.9 900 1000 Soil 28 1.8e+003 1000 Sediment 70 8.1e+003 0 Persistence Time: 3.1e+003 hr
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