- 1 of 3 defined stereocentres
2-[(3S)-3,8-Dimethyl-1,2,3,3a,4,5,6,7-octahydro-5-azulenyl]-2-propanol
OC(C)(C)C1CC2C(=C(/CC1)C)\CC[C@@H]2C
InChI=1S/C15H26O/c1-10-5-7-12(15(3,4)16)9-14-11(2)6-8-13(10)14/h11-12,14,16H,5-9H2,1-4H3/t11-,12?,14?/m0/s1
LGOFSGDSFQNIAT-DCBWTQNWSA-N
CSID:8528975, http://www.chemspider.com/Chemical-Structure.8528975.html (accessed 03:39, 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) = 4.90 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 297.63 (Adapted Stein & Brown method) Melting Pt (deg C): 76.19 (Mean or Weighted MP) VP(mm Hg,25 deg C): 5.13E-005 (Modified Grain method) Subcooled liquid VP: 0.000157 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): 7.074 log Kow used: 4.90 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 23.236 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.39E-005 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.122E-006 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.90 (KowWin est) Log Kaw used: -2.858 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 7.758 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.4577 Biowin2 (Non-Linear Model) : 0.1333 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.4956 (weeks-months) Biowin4 (Primary Survey Model) : 3.3735 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2558 Biowin6 (MITI Non-Linear Model): 0.0677 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.2982 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): 0.0209 Pa (0.000157 mm Hg) Log Koa (Koawin est ): 7.758 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.000143 Octanol/air (Koa) model: 1.41E-005 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.00515 Mackay model : 0.0113 Octanol/air (Koa) model: 0.00112 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 132.0013 E-12 cm3/molecule-sec Half-Life = 0.081 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.972 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 120.000000 E-17 cm3/molecule-sec Half-Life = 0.010 Days (at 7E11 mol/cm3) Half-Life = 13.752 Min Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 0.00824 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1084 Log Koc: 3.035 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 = 3.073 (BCF = 1183) log Kow used: 4.90 (estimated) Volatilization from Water: Henry LC: 3.39E-005 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 27.28 hours (1.137 days) Half-Life from Model Lake : 422.6 hours (17.61 days) Removal In Wastewater Treatment: Total removal: 74.46 percent Total biodegradation: 0.65 percent Total sludge adsorption: 73.42 percent Total to Air: 0.39 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.00864 0.205 1000 Water 11.5 900 1000 Soil 67.3 1.8e+003 1000 Sediment 21.2 8.1e+003 0 Persistence Time: 1.28e+003 hr
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