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3-(Acetoxymethylene)-7,11-dimethyl-1,6,10-dodecatrien-8-yne-1,4-diyl diacetate
CC(=CC#CC(=CCC(C(=COC(=O)C)C=COC(=O)C)OC(=O)C)C)C
InChI=1S/C21H26O6/c1-15(2)8-7-9-16(3)10-11-21(27-19(6)24)20(14-26-18(5)23)12-13-25-17(4)22/h8,10,12-14,21H,11H2,1-6H3
INZBEAIXTUMDIW-UHFFFAOYSA-N
CSID:314568, http://www.chemspider.com/Chemical-Structure.314568.html (accessed 18:16, May 16, 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) = 4.85 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 413.98 (Adapted Stein & Brown method) Melting Pt (deg C): 91.38 (Mean or Weighted MP) VP(mm Hg,25 deg C): 8.68E-007 (Modified Grain method) Subcooled liquid VP: 3.79E-006 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): 0.3178 log Kow used: 4.85 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 11.858 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.75E-007 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.346E-006 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.85 (KowWin est) Log Kaw used: -5.145 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 9.995 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.0918 Biowin2 (Non-Linear Model) : 1.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.7923 (weeks ) Biowin4 (Primary Survey Model) : 3.9944 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.6615 Biowin6 (MITI Non-Linear Model): 0.4118 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.3667 Ready Biodegradability Prediction: YES Hydrocarbon Biodegradation (BioHCwin v1.01): Structure incompatible with current estimation method! Sorption to aerosols (25 Dec C)[AEROWIN v1.00]: Vapor pressure (liquid/subcooled): 0.000505 Pa (3.79E-006 mm Hg) Log Koa (Koawin est ): 9.995 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.00594 Octanol/air (Koa) model: 0.00243 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.177 Mackay model : 0.322 Octanol/air (Koa) model: 0.163 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 440.9487 E-12 cm3/molecule-sec Half-Life = 0.024 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 17.465 Min Ozone Reaction: OVERALL Ozone Rate Constant = 20.055500 E-17 cm3/molecule-sec Half-Life = 0.057 Days (at 7E11 mol/cm3) Half-Life = 1.371 Hrs Fraction sorbed to airborne particulates (phi): 0.249 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 5.147E+004 Log Koc: 4.712 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 4.205E-001 L/mol-sec Kb Half-Life at pH 8: 19.075 days Kb Half-Life at pH 7: 190.752 days Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 3.034 (BCF = 1082) log Kow used: 4.85 (estimated) Volatilization from Water: Henry LC: 1.75E-007 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 6476 hours (269.8 days) Half-Life from Model Lake : 7.081E+004 hours (2950 days) Removal In Wastewater Treatment: Total removal: 72.39 percent Total biodegradation: 0.64 percent Total sludge adsorption: 71.75 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 0.0355 0.409 1000 Water 19.6 360 1000 Soil 64.1 720 1000 Sediment 16.2 3.24e+003 0 Persistence Time: 545 hr
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