- 6 of 6 defined stereocentres
(1S,2S,4R,6R,7R,8S)-8-Isopropyl-1-methyl-3-methylenetricyclo[4.4.0.0~2,7~]decan-4-ol
CC(C)[C@@H]1CC[C@]2([C@H]3[C@@H]1[C@@H]2C(=C)[C@@H](C3)O)C
InChI=1S/C15H24O/c1-8(2)10-5-6-15(4)11-7-12(16)9(3)14(15)13(10)11/h8,10-14,16H,3,5-7H2,1-2,4H3/t10-,11+,12+,13+,14-,15-/m0/s1
LPXOPRGPLUWGKB-ZYIYBEKCSA-N
CSID:10208628, http://www.chemspider.com/Chemical-Structure.10208628.html (accessed 10:43, Mar 29, 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) = 3.91 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 289.23 (Adapted Stein & Brown method) Melting Pt (deg C): 72.36 (Mean or Weighted MP) VP(mm Hg,25 deg C): 9.59E-005 (Modified Grain method) Subcooled liquid VP: 0.000269 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): 51.27 log Kow used: 3.91 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 4.4188 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 : 1.07E-005 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 5.423E-007 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.91 (KowWin est) Log Kaw used: -3.359 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 7.269 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6174 Biowin2 (Non-Linear Model) : 0.3261 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.6601 (weeks-months) Biowin4 (Primary Survey Model) : 3.5058 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3697 Biowin6 (MITI Non-Linear Model): 0.0867 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.0798 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): 0.0359 Pa (0.000269 mm Hg) Log Koa (Koawin est ): 7.269 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 8.36E-005 Octanol/air (Koa) model: 4.56E-006 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.00301 Mackay model : 0.00665 Octanol/air (Koa) model: 0.000365 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 73.4724 E-12 cm3/molecule-sec Half-Life = 0.146 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.747 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 1.200000 E-17 cm3/molecule-sec Half-Life = 0.955 Days (at 7E11 mol/cm3) Half-Life = 22.920 Hrs Fraction sorbed to airborne particulates (phi): 0.00483 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1184 Log Koc: 3.073 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 = 2.307 (BCF = 202.8) log Kow used: 3.91 (estimated) Volatilization from Water: Henry LC: 1.07E-005 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 82.74 hours (3.448 days) Half-Life from Model Lake : 1027 hours (42.8 days) Removal In Wastewater Treatment: Total removal: 26.51 percent Total biodegradation: 0.29 percent Total sludge adsorption: 25.78 percent Total to Air: 0.44 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.138 3.03 1000 Water 16.6 900 1000 Soil 80.1 1.8e+003 1000 Sediment 3.17 8.1e+003 0 Persistence Time: 1.07e+003 hr
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