- 5 of 5 defined stereocentres
Cedran-8-ol
C[C@@H]1CC[C@@H]2[C@]13CC[C@]([C@H](C3)C2(C)C)(C)O
InChI=1S/C15H26O/c1-10-5-6-11-13(2,3)12-9-15(10,11)8-7-14(12,4)16/h10-12,16H,5-9H2,1-4H3/t10-,11+,12-,14+,15+/m1/s1
SVURIXNDRWRAFU-MIBAYGRRSA-N
CSID:5145103, http://www.chemspider.com/Chemical-Structure.5145103.html (accessed 11:08, Oct 3, 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) = 4.33 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 280.20 (Adapted Stein & Brown method) Melting Pt (deg C): 75.52 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.000124 (Modified Grain method) MP (exp database): 86 deg C Subcooled liquid VP: 0.000476 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): 21.88 log Kow used: 4.33 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 8.7229 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.22E-005 atm-m3/mole Group Method: 1.77E-006 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 1.658E-006 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.33 (KowWin est) Log Kaw used: -3.302 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 7.632 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.0899 Biowin2 (Non-Linear Model) : 0.0049 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.0714 (months ) Biowin4 (Primary Survey Model) : 3.0666 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3910 Biowin6 (MITI Non-Linear Model): 0.1388 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.9666 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): 0.0635 Pa (0.000476 mm Hg) Log Koa (Koawin est ): 7.632 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 4.73E-005 Octanol/air (Koa) model: 1.05E-005 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.0017 Mackay model : 0.00377 Octanol/air (Koa) model: 0.000841 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 20.1453 E-12 cm3/molecule-sec Half-Life = 0.531 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 6.371 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.00274 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 974.9 Log Koc: 2.989 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 = 2.631 (BCF = 427.4) log Kow used: 4.33 (estimated) Volatilization from Water: Henry LC: 1.77E-006 atm-m3/mole (estimated by Group SAR Method) Half-Life from Model River: 494.8 hours (20.62 days) Half-Life from Model Lake : 5523 hours (230.1 days) Removal In Wastewater Treatment: Total removal: 46.92 percent Total biodegradation: 0.45 percent Total sludge adsorption: 46.42 percent Total to Air: 0.05 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.286 12.7 1000 Water 12.3 1.44e+003 1000 Soil 79.2 2.88e+003 1000 Sediment 8.17 1.3e+004 0 Persistence Time: 1.78e+003 hr
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