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- 5 of 5 defined stereocentres
Beyer-15-ene
C[C@]12CC[C@H]3[C@@]4(CCCC([C@H]4CC[C@@]3(C1)C=C2)(C)C)C
InChI=1S/C20H32/c1-17(2)8-5-9-19(4)15(17)7-11-20-13-12-18(3,14-20)10-6-16(19)20/h12-13,15-16H,5-11,14H2,1-4H3/t15-,16+,18-,19-,20+/m1/s1
GXMKKDDGINQVBE-LHDHZVESSA-N
CSID:96668, http://www.chemspider.com/Chemical-Structure.96668.html (accessed 20:11, Apr 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) = 7.54 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 314.18 (Adapted Stein & Brown method) Melting Pt (deg C): 99.23 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.000331 (Modified Grain method) Subcooled liquid VP: 0.00174 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): 0.001872 log Kow used: 7.54 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.00063781 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.00E-001 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 6.339E-002 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 7.54 (KowWin est) Log Kaw used: 1.089 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 6.451 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.1179 Biowin2 (Non-Linear Model) : 0.0004 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.7485 (recalcitrant) Biowin4 (Primary Survey Model) : 2.8409 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3687 Biowin6 (MITI Non-Linear Model): 0.1217 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.8474 Ready Biodegradability Prediction: NO Hydrocarbon Biodegradation (BioHCwin v1.01): LOG BioHC Half-Life (days) : 2.5612 BioHC Half-Life (days) : 364.0599 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]: Vapor pressure (liquid/subcooled): 0.232 Pa (0.00174 mm Hg) Log Koa (Koawin est ): 6.451 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.29E-005 Octanol/air (Koa) model: 6.93E-007 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.000467 Mackay model : 0.00103 Octanol/air (Koa) model: 5.55E-005 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 75.0850 E-12 cm3/molecule-sec Half-Life = 0.142 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.709 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 0.175000 E-17 cm3/molecule-sec Half-Life = 6.549 Days (at 7E11 mol/cm3) Fraction sorbed to airborne particulates (phi): 0.00075 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 3.7E+005 Log Koc: 5.568 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 = 4.072 (BCF = 1.179e+004) log Kow used: 7.54 (estimated) Volatilization from Water: Henry LC: 0.3 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.688 hours Half-Life from Model Lake : 156.8 hours (6.534 days) Removal In Wastewater Treatment: Total removal: 94.81 percent Total biodegradation: 0.70 percent Total sludge adsorption: 88.59 percent Total to Air: 5.53 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.0161 3.35 1000 Water 0.786 4.32e+003 1000 Soil 39 8.64e+003 1000 Sediment 60.2 3.89e+004 0 Persistence Time: 1.02e+004 hr
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