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3-Methyl-1,5-dioxacyclopentadecane-6,15-dione
CC1COC(=O)CCCCCCCCC(=O)OC1
InChI=1S/C14H24O4/c1-12-10-17-13(15)8-6-4-2-3-5-7-9-14(16)18-11-12/h12H,2-11H2,1H3
LMGYIFXLVIGMHN-UHFFFAOYSA-N
CSID:2135131, http://www.chemspider.com/Chemical-Structure.2135131.html (accessed 09:04, 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) = 4.15 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 417.35 (Adapted Stein & Brown method) Melting Pt (deg C): 62.35 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.41E-006 (Modified Grain method) Subcooled liquid VP: 3.14E-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): 6.259 log Kow used: 4.15 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 448.12 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.36E-006 atm-m3/mole Group Method: 1.28E-007 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 7.599E-008 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.15 (KowWin est) Log Kaw used: -4.016 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 8.166 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.9739 Biowin2 (Non-Linear Model) : 0.9995 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.9131 (weeks ) Biowin4 (Primary Survey Model) : 3.9358 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.8471 Biowin6 (MITI Non-Linear Model): 0.9066 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.0605 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): 0.000419 Pa (3.14E-006 mm Hg) Log Koa (Koawin est ): 8.166 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.00717 Octanol/air (Koa) model: 3.6E-005 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.206 Mackay model : 0.364 Octanol/air (Koa) model: 0.00287 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 15.9691 E-12 cm3/molecule-sec Half-Life = 0.670 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 8.038 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.285 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 418.6 Log Koc: 2.622 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 = 2.494 (BCF = 311.7) log Kow used: 4.15 (estimated) Volatilization from Water: Henry LC: 1.28E-007 atm-m3/mole (estimated by Group SAR Method) Half-Life from Model River: 7325 hours (305.2 days) Half-Life from Model Lake : 8.005E+004 hours (3335 days) Removal In Wastewater Treatment: Total removal: 37.35 percent Total biodegradation: 0.38 percent Total sludge adsorption: 36.97 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 0.759 16.1 1000 Water 20.1 360 1000 Soil 75.6 720 1000 Sediment 3.55 3.24e+003 0 Persistence Time: 579 hr
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