- 5 of 5 defined stereocentres
(2R,3aR,4aS,8aR,8bR)-3a-(Hydroxymethyl)-6,8a,8b-trimethyl-2,3,3a,4a,7,8,8a,8b-octahydro-1H-benzo[b]cyclopenta[d]furan-2-ol
CC1=C[C@H]2[C@](CC1)([C@]3(C[C@H](C[C@]3(O2)CO)O)C)C
InChI=1S/C15H24O3/c1-10-4-5-13(2)12(6-10)18-15(9-16)8-11(17)7-14(13,15)3/h6,11-12,16-17H,4-5,7-9H2,1-3H3/t11-,12+,13+,14-,15+/m1/s1
LRGJZQCUGTZKGE-FQKPHLNHSA-N
CSID:129686, http://www.chemspider.com/Chemical-Structure.129686.html (accessed 02:35, Apr 19, 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) = 1.58 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 358.84 (Adapted Stein & Brown method) Melting Pt (deg C): 127.41 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.3E-007 (Modified Grain method) Subcooled liquid VP: 1.36E-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): 1020 log Kow used: 1.58 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 6107.1 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Vinyl/Allyl Ethers Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 5.14E-010 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.232E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.58 (KowWin est) Log Kaw used: -7.677 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 9.257 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.0457 Biowin2 (Non-Linear Model) : 0.0010 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.3164 (weeks-months) Biowin4 (Primary Survey Model) : 3.2725 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.6486 Biowin6 (MITI Non-Linear Model): 0.3875 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.8457 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): 0.000181 Pa (1.36E-006 mm Hg) Log Koa (Koawin est ): 9.257 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0165 Octanol/air (Koa) model: 0.000444 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.374 Mackay model : 0.57 Octanol/air (Koa) model: 0.0343 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 121.0218 E-12 cm3/molecule-sec Half-Life = 0.088 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.061 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): 0.472 (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 = 0.519 (BCF = 3.305) log Kow used: 1.58 (estimated) Volatilization from Water: Henry LC: 5.14E-010 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.81E+006 hours (7.54E+004 days) Half-Life from Model Lake : 1.974E+007 hours (8.225E+005 days) Removal In Wastewater Treatment: Total removal: 2.00 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.91 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 0.00739 0.491 1000 Water 33 900 1000 Soil 66.9 1.8e+003 1000 Sediment 0.0876 8.1e+003 0 Persistence Time: 1.06e+003 hr
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