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3-{3-(Allyloxy)-2,2-bis[(allyloxy)methyl]propoxy}-1-propene
C=CCOCC(COCC=C)(COCC=C)COCC=C
InChI=1S/C17H28O4/c1-5-9-18-13-17(14-19-10-6-2,15-20-11-7-3)16-21-12-8-4/h5-8H,1-4,9-16H2
TYMYJUHDFROXOO-UHFFFAOYSA-N
CSID:66489, http://www.chemspider.com/Chemical-Structure.66489.html (accessed 06:38, Apr 24, 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) = 3.01 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 332.20 (Adapted Stein & Brown method) Melting Pt (deg C): 86.40 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.000178 (Modified Grain method) Subcooled liquid VP: 0.000691 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): 34.84 log Kow used: 3.01 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 373.31 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Vinyl/Allyl Ethers Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.28E-008 atm-m3/mole Group Method: 3.30E-011 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 1.993E-006 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.01 (KowWin est) Log Kaw used: -6.281 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 9.291 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.9669 Biowin2 (Non-Linear Model) : 0.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.2973 (weeks-months) Biowin4 (Primary Survey Model) : 3.2277 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3734 Biowin6 (MITI Non-Linear Model): 0.0926 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.2015 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): 0.0921 Pa (0.000691 mm Hg) Log Koa (Koawin est ): 9.291 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 3.26E-005 Octanol/air (Koa) model: 0.00048 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.00117 Mackay model : 0.0026 Octanol/air (Koa) model: 0.037 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 156.0208 E-12 cm3/molecule-sec Half-Life = 0.069 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.823 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 4.800000 E-17 cm3/molecule-sec Half-Life = 0.239 Days (at 7E11 mol/cm3) Half-Life = 5.730 Hrs Fraction sorbed to airborne particulates (phi): 0.00189 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 10.29 Log Koc: 1.012 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 = 1.615 (BCF = 41.25) log Kow used: 3.01 (estimated) Volatilization from Water: Henry LC: 3.3E-011 atm-m3/mole (estimated by Group SAR Method) Half-Life from Model River: 3.055E+007 hours (1.273E+006 days) Half-Life from Model Lake : 3.332E+008 hours (1.388E+007 days) Removal In Wastewater Treatment: Total removal: 5.78 percent Total biodegradation: 0.12 percent Total sludge adsorption: 5.65 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 0.000252 1.28 1000 Water 12.8 900 1000 Soil 86.9 1.8e+003 1000 Sediment 0.299 8.1e+003 0 Persistence Time: 1.78e+003 hr
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