- 4 of 4 defined stereocentres
(1S,3aR,4S,8aR)-7-Isopropyl-4-methoxy-1,4-dimethyl-1,2,3,3a,4,5,6,8a-octahydro-1-azulenol
CC(C)C1=C[C@@H]2[C@@H](CC[C@]2(C)O)[C@@](CC1)(C)OC
InChI=1S/C16H28O2/c1-11(2)12-6-9-16(4,18-5)13-7-8-15(3,17)14(13)10-12/h10-11,13-14,17H,6-9H2,1-5H3/t13-,14-,15+,16+/m1/s1
PVUUUQKOVDHRBT-WCVJEAGWSA-N
CSID:8167992, http://www.chemspider.com/Chemical-Structure.8167992.html (accessed 09:05, Nov 29, 2023)
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) = 3.97 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 314.45 (Adapted Stein & Brown method) Melting Pt (deg C): 93.09 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.17E-005 (Modified Grain method) Subcooled liquid VP: 5.32E-005 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): 30.39 log Kow used: 3.97 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 134.27 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.36E-007 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.279E-007 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.97 (KowWin est) Log Kaw used: -4.862 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 8.832 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.0878 Biowin2 (Non-Linear Model) : 0.0006 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.2085 (months ) Biowin4 (Primary Survey Model) : 3.1670 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1593 Biowin6 (MITI Non-Linear Model): 0.0337 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.1280 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): 0.00709 Pa (5.32E-005 mm Hg) Log Koa (Koawin est ): 8.832 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.000423 Octanol/air (Koa) model: 0.000167 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.015 Mackay model : 0.0327 Octanol/air (Koa) model: 0.0132 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 112.3826 E-12 cm3/molecule-sec Half-Life = 0.095 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.142 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): 0.0239 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 179 Log Koc: 2.253 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 = 2.355 (BCF = 226.3) log Kow used: 3.97 (estimated) Volatilization from Water: Henry LC: 3.36E-007 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2770 hours (115.4 days) Half-Life from Model Lake : 3.035E+004 hours (1265 days) Removal In Wastewater Treatment: Total removal: 28.72 percent Total biodegradation: 0.31 percent Total sludge adsorption: 28.40 percent Total to Air: 0.01 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.0143 0.5 1000 Water 13.5 1.44e+003 1000 Soil 82.7 2.88e+003 1000 Sediment 3.76 1.3e+004 0 Persistence Time: 1.66e+003 hr
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