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- Double-bond stereo
4-[(3E)-4,8-Dimethyl-3,7-nonadien-1-yl]-4-methyl-5-methylene-1,3-dioxolan-2-one
CC(=CCC/C(=C/CCC1(C(=C)OC(=O)O1)C)/C)C
InChI=1S/C16H24O3/c1-12(2)8-6-9-13(3)10-7-11-16(5)14(4)18-15(17)19-16/h8,10H,4,6-7,9,11H2,1-3,5H3/b13-10+
PNAFHLHESBUDJC-JLHYYAGUSA-N
CSID:4517764, http://www.chemspider.com/Chemical-Structure.4517764.html (accessed 10:26, May 10, 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) = 5.54 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 434.39 (Adapted Stein & Brown method) Melting Pt (deg C): 126.89 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.15E-007 (Modified Grain method) Subcooled liquid VP: 1.2E-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): 0.3676 log Kow used: 5.54 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 3.3421 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 6.94E-002 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.088E-007 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.54 (KowWin est) Log Kaw used: 0.453 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 5.087 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.4378 Biowin2 (Non-Linear Model) : 0.0781 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.4028 (weeks-months) Biowin4 (Primary Survey Model) : 3.3129 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2173 Biowin6 (MITI Non-Linear Model): 0.0575 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.0066 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): 0.00016 Pa (1.2E-006 mm Hg) Log Koa (Koawin est ): 5.087 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0187 Octanol/air (Koa) model: 3E-008 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.404 Mackay model : 0.6 Octanol/air (Koa) model: 2.4E-006 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 230.6348 E-12 cm3/molecule-sec Half-Life = 0.046 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.557 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 86.175003 E-17 cm3/molecule-sec Half-Life = 0.013 Days (at 7E11 mol/cm3) Half-Life = 19.150 Min Fraction sorbed to airborne particulates (phi): 0.502 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.317E+004 Log Koc: 4.120 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Rate constants can NOT be estimated for this structure! Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 3.563 (BCF = 3657) log Kow used: 5.54 (estimated) Volatilization from Water: Henry LC: 0.0694 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.673 hours Half-Life from Model Lake : 154.6 hours (6.441 days) Removal In Wastewater Treatment (recommended maximum 95%): Total removal: 97.36 percent Total biodegradation: 0.30 percent Total sludge adsorption: 63.39 percent Total to Air: 33.66 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.0148 0.248 1000 Water 5.68 900 1000 Soil 55.2 1.8e+003 1000 Sediment 39.1 8.1e+003 0 Persistence Time: 1.3e+003 hr
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