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- Double-bond stereo
(2E,4E,6E,8E)-3,7-Dimethyl-9-(2,2,6-trimethyl-7-oxabicyclo[4.1.0]hept-1-yl)-2,4,6,8-nonatetraen-1-yl acetate
C/C(=C\COC(=O)C)/C=C/C=C(\C)/C=C/C12C(CCCC1(O2)C)(C)C
InChI=1S/C22H32O3/c1-17(9-7-10-18(2)12-16-24-19(3)23)11-15-22-20(4,5)13-8-14-21(22,6)25-22/h7,9-12,15H,8,13-14,16H2,1-6H3/b10-7+,15-11+,17-9+,18-12+
AZAWTSYUQKXIGK-IZVRVYHKSA-N
CSID:4516275, http://www.chemspider.com/Chemical-Structure.4516275.html (accessed 05:26, Jun 1, 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) = 7.14 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 389.78 (Adapted Stein & Brown method) Melting Pt (deg C): 137.63 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.08E-006 (Modified Grain method) Subcooled liquid VP: 1.47E-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): 0.005324 log Kow used: 7.14 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.33941 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Epoxides Esters Vinyl/Allyl Ethers Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 9.33E-006 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 9.195E-005 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 7.14 (KowWin est) Log Kaw used: -3.419 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 10.559 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.1414 Biowin2 (Non-Linear Model) : 0.0017 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.9331 (months ) Biowin4 (Primary Survey Model) : 3.1096 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3835 Biowin6 (MITI Non-Linear Model): 0.0789 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.5046 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): 0.00196 Pa (1.47E-005 mm Hg) Log Koa (Koawin est ): 10.559 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.00153 Octanol/air (Koa) model: 0.00889 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.0524 Mackay model : 0.109 Octanol/air (Koa) model: 0.416 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 332.4661 E-12 cm3/molecule-sec Half-Life = 0.032 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 23.164 Min Ozone Reaction: OVERALL Ozone Rate Constant = 39.487499 E-17 cm3/molecule-sec Half-Life = 0.029 Days (at 7E11 mol/cm3) Half-Life = 41.791 Min Fraction sorbed to airborne particulates (phi): 0.0807 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.69E+004 Log Koc: 4.228 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 3.467E-001 L/mol-sec Kb Half-Life at pH 8: 23.141 days Kb Half-Life at pH 7: 231.410 days Total Ka (acid-catalyzed) at 25 deg C : 1.893E+011 L/mol-sec [cis-isomer] Total Ka (acid-catalyzed) at 25 deg C : 4.438E+010 L/mol-sec [trans-isomer] Ka Half-Life at pH 7: 0.000 seconds [cis-isomer] Ka Half-Life at pH 7: 0.000 seconds [trans-isomer] Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 4.616 (BCF = 4.129e+004) log Kow used: 7.14 (estimated) Volatilization from Water: Henry LC: 9.33E-006 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 118.4 hours (4.932 days) Half-Life from Model Lake : 1447 hours (60.29 days) Removal In Wastewater Treatment: Total removal: 93.90 percent Total biodegradation: 0.78 percent Total sludge adsorption: 93.12 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 0.00383 0.366 1000 Water 1.53 1.44e+003 1000 Soil 30.3 2.88e+003 1000 Sediment 68.2 1.3e+004 0 Persistence Time: 4.58e+003 hr
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