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- Double-bond stereo
(2E,4E,6E)-1-[4-(Acetoxymethyl)-2,5-dioxo-7-oxabicyclo[4.1.0]hept-3-en-1-yl]-3,7,11-trimethyl-2,4,6,10-dodecatetraen-1-yl acetate
O=C1/C(=C\C(=O)C2(OC12)C(OC(=O)C)\C=C(\C=C\C=C(/C)CC\C=C(/C)C)C)COC(=O)C
InChI=1S/C26H32O7/c1-16(2)9-7-10-17(3)11-8-12-18(4)13-23(32-20(6)28)26-22(29)14-21(15-31-19(5)27)24(30)25(26)33-26/h8-9,11-14,23,25H,7,10,15H2,1-6H3/b12-8+,17-11+,18-13+
PJRVHWMZLRRRMF-ZQEGAJDDSA-N
CSID:8751156, http://www.chemspider.com/Chemical-Structure.8751156.html (accessed 18:53, May 22, 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): 517.04 (Adapted Stein & Brown method) Melting Pt (deg C): 203.93 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.3E-010 (Modified Grain method) Subcooled liquid VP: 1.01E-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): 0.001086 log Kow used: 7.14 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.54498 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Epoxides Esters Vinyl/Allyl Ketones Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.22E-013 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 7.191E-008 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 7.14 (KowWin est) Log Kaw used: -11.302 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 18.442 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.3609 Biowin2 (Non-Linear Model) : 0.2020 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.2049 (months ) Biowin4 (Primary Survey Model) : 3.4394 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.4956 Biowin6 (MITI Non-Linear Model): 0.0790 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.1625 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): 1.35E-006 Pa (1.01E-008 mm Hg) Log Koa (Koawin est ): 18.442 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 2.23 Octanol/air (Koa) model: 6.79E+005 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.988 Mackay model : 0.994 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 409.8723 E-12 cm3/molecule-sec Half-Life = 0.026 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 18.789 Min Ozone Reaction: OVERALL Ozone Rate Constant = 85.753746 E-17 cm3/molecule-sec Half-Life = 0.013 Days (at 7E11 mol/cm3) Half-Life = 19.244 Min Fraction sorbed to airborne particulates (phi): 0.991 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 295 Log Koc: 2.470 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 3.495E-001 L/mol-sec Kb Half-Life at pH 8: 22.955 days Kb Half-Life at pH 7: 229.552 days Total Ka (acid-catalyzed) at 25 deg C : 1.907E-009 L/mol-sec Ka Half-Life at pH 7: 1.152E+008 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 4.620 (BCF = 4.172e+004) log Kow used: 7.14 (estimated) Volatilization from Water: Henry LC: 1.22E-013 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.025E+010 hours (4.273E+008 days) Half-Life from Model Lake : 1.119E+011 hours (4.661E+009 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 3.17e-005 0.212 1000 Water 1.26 1.44e+003 1000 Soil 42.6 2.88e+003 1000 Sediment 56.1 1.3e+004 0 Persistence Time: 6.12e+003 hr
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