Try beta.chemspider
5,5'-Bis(hydroxymethyl)-2',5,5',8a'-tetramethyldecahydro-2'H,3H-spiro[furan-2,1'-naphthalen]-6'-ol
CC1CCC2C(C13CCC(O3)(C)CO)(CCC(C2(C)CO)O)C
InChI=1S/C19H34O4/c1-13-5-6-14-17(3,12-21)15(22)7-8-18(14,4)19(13)10-9-16(2,11-20)23-19/h13-15,20-22H,5-12H2,1-4H3
RUJVTNAFWZHAOM-UHFFFAOYSA-N
CSID:3058157, http://www.chemspider.com/Chemical-Structure.3058157.html (accessed 22:33, Apr 26, 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) = 3.08 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 437.46 (Adapted Stein & Brown method) Melting Pt (deg C): 183.38 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4.67E-011 (Modified Grain method) Subcooled liquid VP: 2.1E-009 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): 19.94 log Kow used: 3.08 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 4002.1 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 5.62E-011 atm-m3/mole Group Method: 1.47E-018 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 1.006E-012 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.08 (KowWin est) Log Kaw used: -8.639 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 11.719 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.0148 Biowin2 (Non-Linear Model) : 0.0002 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.1005 (months ) Biowin4 (Primary Survey Model) : 3.1416 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.7524 Biowin6 (MITI Non-Linear Model): 0.3940 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.2278 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): 2.8E-007 Pa (2.1E-009 mm Hg) Log Koa (Koawin est ): 11.719 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 10.7 Octanol/air (Koa) model: 0.129 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.997 Mackay model : 0.999 Octanol/air (Koa) model: 0.911 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 49.8935 E-12 cm3/molecule-sec Half-Life = 0.214 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 2.573 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.998 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 99.01 Log Koc: 1.996 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 = 1.674 (BCF = 47.24) log Kow used: 3.08 (estimated) Volatilization from Water: Henry LC: 5.62E-011 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.882E+007 hours (7.843E+005 days) Half-Life from Model Lake : 2.053E+008 hours (8.556E+006 days) Removal In Wastewater Treatment: Total removal: 6.43 percent Total biodegradation: 0.13 percent Total sludge adsorption: 6.30 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 0.0632 5.15 1000 Water 12.7 1.44e+003 1000 Soil 86.9 2.88e+003 1000 Sediment 0.384 1.3e+004 0 Persistence Time: 2.05e+003 hr
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