Try beta.chemspider
- 3 of 3 defined stereocentres
[(1R,4aS,8aS)-5,5,8a-Trimethyl-1,4,4a,5,6,7,8,8a-octahydronaphthalene-1,2-diyl]dimethanol
OC[C@H]2C(=C\C[C@@H]1[C@]2(C)CCC[C@]1(C)C)/CO
InChI=1S/C15H26O2/c1-14(2)7-4-8-15(3)12(10-17)11(9-16)5-6-13(14)15/h5,12-13,16-17H,4,6-10H2,1-3H3/t12-,13-,15+/m0/s1
KUTDAKOPPDXZDV-KCQAQPDRSA-N
CSID:9239619, http://www.chemspider.com/Chemical-Structure.9239619.html (accessed 09:48, 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) = 3.75 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 353.06 (Adapted Stein & Brown method) Melting Pt (deg C): 114.79 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.64E-007 (Modified Grain method) Subcooled liquid VP: 2.03E-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): 17.27 log Kow used: 3.75 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 336.37 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Vinyl/Allyl Alcohols Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.05E-006 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.795E-009 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.75 (KowWin est) Log Kaw used: -4.367 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 8.117 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.5837 Biowin2 (Non-Linear Model) : 0.1698 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.5681 (weeks-months) Biowin4 (Primary Survey Model) : 3.4558 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.6705 Biowin6 (MITI Non-Linear Model): 0.5208 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.2283 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): 0.000271 Pa (2.03E-006 mm Hg) Log Koa (Koawin est ): 8.117 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0111 Octanol/air (Koa) model: 3.21E-005 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.286 Mackay model : 0.47 Octanol/air (Koa) model: 0.00256 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 106.9048 E-12 cm3/molecule-sec Half-Life = 0.100 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.201 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 43.000000 E-17 cm3/molecule-sec Half-Life = 0.027 Days (at 7E11 mol/cm3) Half-Life = 38.378 Min Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 0.378 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 65.16 Log Koc: 1.814 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 = 2.186 (BCF = 153.4) log Kow used: 3.75 (estimated) Volatilization from Water: Henry LC: 1.05E-006 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 862.5 hours (35.94 days) Half-Life from Model Lake : 9538 hours (397.4 days) Removal In Wastewater Treatment: Total removal: 20.12 percent Total biodegradation: 0.24 percent Total sludge adsorption: 19.83 percent Total to Air: 0.05 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.0225 0.505 1000 Water 17.5 900 1000 Soil 80.1 1.8e+003 1000 Sediment 2.3 8.1e+003 0 Persistence Time: 1.07e+003 hr
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