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Allyl 3-{[(allyloxy)carbonyl]oxy}-2,2-bis({[(allyloxy)carbonyl]oxy}methyl)propyl carbonate
C=CCOC(=O)OCC(COC(=O)OCC=C)(COC(=O)OCC=C)COC(=O)OCC=C
InChI=1S/C21H28O12/c1-5-9-26-17(22)30-13-21(14-31-18(23)27-10-6-2,15-32-19(24)28-11-7-3)16-33-20(25)29-12-8-4/h5-8H,1-4,9-16H2
BMNNFEWUVQWGFY-UHFFFAOYSA-N
CSID:2342360, http://www.chemspider.com/Chemical-Structure.2342360.html (accessed 05:41, 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) = 3.67 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 569.99 (Adapted Stein & Brown method) Melting Pt (deg C): 235.80 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.37E-012 (Modified Grain method) Subcooled liquid VP: 4.44E-010 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): 0.7831 log Kow used: 3.67 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.14065 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.43E-009 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.881E-012 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.67 (KowWin est) Log Kaw used: -6.853 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 10.523 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.3387 Biowin2 (Non-Linear Model) : 0.0044 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.9430 (months ) Biowin4 (Primary Survey Model) : 3.0127 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.1562 Biowin6 (MITI Non-Linear Model): 0.0010 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.1725 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): 5.92E-008 Pa (4.44E-010 mm Hg) Log Koa (Koawin est ): 10.523 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 50.7 Octanol/air (Koa) model: 0.00818 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.999 Mackay model : 1 Octanol/air (Koa) model: 0.396 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 118.5300 E-12 cm3/molecule-sec Half-Life = 0.090 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.083 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): 1 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 4.306E+006 Log Koc: 6.634 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 = 2.129 (BCF = 134.4) log Kow used: 3.67 (estimated) Volatilization from Water: Henry LC: 3.43E-009 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.71E+005 hours (1.546E+004 days) Half-Life from Model Lake : 4.048E+006 hours (1.687E+005 days) Removal In Wastewater Treatment: Total removal: 17.51 percent Total biodegradation: 0.22 percent Total sludge adsorption: 17.29 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 0.041 1.57 1000 Water 13.6 1.44e+003 1000 Soil 84.6 2.88e+003 1000 Sediment 1.8 1.3e+004 0 Persistence Time: 1.69e+003 hr
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