Try beta.chemspider
(6-Isopropyl-9-methyl-1,4-dioxaspiro[4.5]dec-2-yl)methanol
CC1CCC(C2(C1)OCC(O2)CO)C(C)C
InChI=1S/C13H24O3/c1-9(2)12-5-4-10(3)6-13(12)15-8-11(7-14)16-13/h9-12,14H,4-8H2,1-3H3
ZBJCYZPANVLBRK-UHFFFAOYSA-N
CSID:142428, http://www.chemspider.com/Chemical-Structure.142428.html (accessed 23:09, Apr 25, 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) = 4.18 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 311.31 (Adapted Stein & Brown method) Melting Pt (deg C): 83.70 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.79E-005 (Modified Grain method) Subcooled liquid VP: 6.52E-005 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): 27.28 log Kow used: 4.18 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1053.8 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 6.11E-009 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.971E-007 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.18 (KowWin est) Log Kaw used: -6.602 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 10.782 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.0811 Biowin2 (Non-Linear Model) : 0.0005 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.6251 (weeks-months) Biowin4 (Primary Survey Model) : 3.4748 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3808 Biowin6 (MITI Non-Linear Model): 0.1266 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.6202 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): 0.00869 Pa (6.52E-005 mm Hg) Log Koa (Koawin est ): 10.782 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.000345 Octanol/air (Koa) model: 0.0149 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.0123 Mackay model : 0.0269 Octanol/air (Koa) model: 0.543 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 43.0468 E-12 cm3/molecule-sec Half-Life = 0.248 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 2.982 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.0196 (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 = 2.516 (BCF = 327.8) log Kow used: 4.18 (estimated) Volatilization from Water: Henry LC: 6.11E-009 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.448E+005 hours (6033 days) Half-Life from Model Lake : 1.58E+006 hours (6.582E+004 days) Removal In Wastewater Treatment: Total removal: 38.89 percent Total biodegradation: 0.39 percent Total sludge adsorption: 38.50 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 0.0368 5.96 1000 Water 11.6 900 1000 Soil 84.2 1.8e+003 1000 Sediment 4.16 8.1e+003 0 Persistence Time: 1.72e+003 hr
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