- 5 of 5 defined stereocentres
(2aS,4aS,5R,7aS,7bS)-7a-(Hydroxymethyl)-2,2,4a-trimethyl-1,2,3,4,4a,5,7a,7b-octahydro-2aH-cyclobuta[e]indene-2a,5-diol
C[C@]12CC[C@@]3([C@H]([C@]1(C=C[C@H]2O)CO)CC3(C)C)O
InChI=1S/C15H24O3/c1-12(2)8-10-14(9-16)5-4-11(17)13(14,3)6-7-15(10,12)18/h4-5,10-11,16-18H,6-9H2,1-3H3/t10-,11+,13+,14-,15-/m0/s1
ZVIVLLOEKSFGMG-LWOQNUMLSA-N
CSID:19975155, http://www.chemspider.com/Chemical-Structure.19975155.html (accessed 19:36, Mar 28, 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) = 1.21 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 368.83 (Adapted Stein & Brown method) Melting Pt (deg C): 141.07 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.1E-008 (Modified Grain method) Subcooled liquid VP: 3.13E-007 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): 2135 log Kow used: 1.21 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 7344.5 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 : 1.43E-008 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.266E-012 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.21 (KowWin est) Log Kaw used: -6.233 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 7.443 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.2091 Biowin2 (Non-Linear Model) : 0.0053 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.1130 (months ) Biowin4 (Primary Survey Model) : 3.1288 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.7012 Biowin6 (MITI Non-Linear Model): 0.4601 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.8762 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): 4.17E-005 Pa (3.13E-007 mm Hg) Log Koa (Koawin est ): 7.443 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0719 Octanol/air (Koa) model: 6.81E-006 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.722 Mackay model : 0.852 Octanol/air (Koa) model: 0.000544 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 75.9849 E-12 cm3/molecule-sec Half-Life = 0.141 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.689 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 1.137500 E-17 cm3/molecule-sec Half-Life = 1.007 Days (at 7E11 mol/cm3) Half-Life = 24.179 Hrs Fraction sorbed to airborne particulates (phi): 0.787 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 91.92 Log Koc: 1.963 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 = 0.230 (BCF = 1.699) log Kow used: 1.21 (estimated) Volatilization from Water: Henry LC: 1.43E-008 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 6.504E+004 hours (2710 days) Half-Life from Model Lake : 7.097E+005 hours (2.957E+004 days) Removal In Wastewater Treatment: Total removal: 1.91 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.82 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 0.123 2.96 1000 Water 45.3 1.44e+003 1000 Soil 54.4 2.88e+003 1000 Sediment 0.103 1.3e+004 0 Persistence Time: 907 hr
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