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- 5 of 5 defined stereocentres
8-Methoxycedrane
C[C@@H]1CC[C@@H]2[C@]13CC[C@]([C@H](C3)C2(C)C)(C)OC
InChI=1S/C16H28O/c1-11-6-7-12-14(2,3)13-10-16(11,12)9-8-15(13,4)17-5/h11-13H,6-10H2,1-5H3/t11-,12+,13-,15+,16+/m1/s1
HRGPYCVTDOECMG-WALBABNVSA-N
CSID:79648, http://www.chemspider.com/Chemical-Structure.79648.html (accessed 07:42, Apr 24, 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) = 5.03 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 265.30 (Adapted Stein & Brown method) Melting Pt (deg C): 62.16 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.0201 (Mean VP of Antoine & Grain methods) MP (exp database): <25 deg C Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 1.436 log Kow used: 5.03 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 2.086 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.90E-003 atm-m3/mole Group Method: 2.45E-004 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 4.354E-003 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.03 (KowWin est) Log Kaw used: -0.797 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 5.827 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.2641 Biowin2 (Non-Linear Model) : 0.0001 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.0317 (months ) Biowin4 (Primary Survey Model) : 3.0366 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3512 Biowin6 (MITI Non-Linear Model): 0.0897 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.3034 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): 2.71 Pa (0.0203 mm Hg) Log Koa (Koawin est ): 5.827 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.11E-006 Octanol/air (Koa) model: 1.65E-007 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 4E-005 Mackay model : 8.87E-005 Octanol/air (Koa) model: 1.32E-005 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 19.8860 E-12 cm3/molecule-sec Half-Life = 0.538 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 6.454 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 6.43E-005 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 3484 Log Koc: 3.542 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 = 3.169 (BCF = 1477) log Kow used: 5.03 (estimated) Volatilization from Water: Henry LC: 0.000245 atm-m3/mole (estimated by Group SAR Method) Half-Life from Model River: 5.243 hours Half-Life from Model Lake : 186.1 hours (7.755 days) Removal In Wastewater Treatment: Total removal: 79.37 percent Total biodegradation: 0.66 percent Total sludge adsorption: 76.87 percent Total to Air: 1.84 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.391 12.9 1000 Water 6.18 1.44e+003 1000 Soil 73.3 2.88e+003 1000 Sediment 20.1 1.3e+004 0 Persistence Time: 1.88e+003 hr
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