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1-(3-Hydroxy-3-isopropenyl-2-isopropoxy-4-oxo-1-cyclobuten-1-yl)-1,2,3,4,5-cyclopentanepentayl
CC(C)OC1=C(C(=O)C1(C(=C)C)O)[C]2[CH][CH][CH][CH]2
InChI=1S/C15H17O3/c1-9(2)15(17)13(16)12(11-7-5-6-8-11)14(15)18-10(3)4/h5-8,10,17H,1H2,2-4H3
BTKQTTFRLIWSTP-UHFFFAOYSA-N
CSID:9947645, http://www.chemspider.com/Chemical-Structure.9947645.html (accessed 02:31, May 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
No predicted properties have been calculated for this compound.
Predicted data is generated using the US Environmental Protection Agency�s EPISuite
Log Octanol-Water Partition Coef (SRC): Log Kow (KOWWIN v1.67 estimate) = 3.48 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 344.99 (Adapted Stein & Brown method) Melting Pt (deg C): 111.14 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.03E-006 (Modified Grain method) Subcooled liquid VP: 7.26E-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): 81.71 log Kow used: 3.48 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 69.944 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Vinyl/Allyl Ketones Vinyl/Allyl Ethers Vinyl/Allyl Alcohols Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.53E-006 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.152E-009 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.48 (KowWin est) Log Kaw used: -4.204 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 7.684 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.1039 Biowin2 (Non-Linear Model) : 0.0021 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.4027 (weeks-months) Biowin4 (Primary Survey Model) : 3.3012 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2085 Biowin6 (MITI Non-Linear Model): 0.0604 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.1395 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): 0.000968 Pa (7.26E-006 mm Hg) Log Koa (Koawin est ): 7.684 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0031 Octanol/air (Koa) model: 1.19E-005 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.101 Mackay model : 0.199 Octanol/air (Koa) model: 0.000948 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 198.0404 E-12 cm3/molecule-sec Half-Life = 0.054 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.648 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 11.637500 E-17 cm3/molecule-sec Half-Life = 0.098 Days (at 7E11 mol/cm3) Half-Life = 2.363 Hrs Fraction sorbed to airborne particulates (phi): 0.15 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 10 Log Koc: 1.000 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 = 1.978 (BCF = 94.99) log Kow used: 3.48 (estimated) Volatilization from Water: Henry LC: 1.53E-006 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 607.1 hours (25.29 days) Half-Life from Model Lake : 6755 hours (281.5 days) Removal In Wastewater Treatment: Total removal: 12.66 percent Total biodegradation: 0.18 percent Total sludge adsorption: 12.40 percent Total to Air: 0.08 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.0381 0.837 1000 Water 18.1 900 1000 Soil 80.6 1.8e+003 1000 Sediment 1.25 8.1e+003 0 Persistence Time: 1.05e+003 hr
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