- 3 of 3 defined stereocentres
Taxa-4,11-diene
CC1=C2CC[C@@]3(CCC=C([C@H]3C[C@@H](C2(C)C)CC1)C)C
InChI=1S/C20H32/c1-14-7-6-11-20(5)12-10-17-15(2)8-9-16(13-18(14)20)19(17,3)4/h7,16,18H,6,8-13H2,1-5H3/t16-,18+,20-/m0/s1
FRJSECSOXKQMOD-HQRMLTQVSA-N
CSID:391697, http://www.chemspider.com/Chemical-Structure.391697.html (accessed 14:38, Mar 28, 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) = 8.17 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 330.47 (Adapted Stein & Brown method) Melting Pt (deg C): 105.31 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.000124 (Modified Grain method) Subcooled liquid VP: 0.000756 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): 0.0005421 log Kow used: 8.17 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.012365 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.75E+000 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 8.201E-002 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 8.17 (KowWin est) Log Kaw used: 1.855 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 6.315 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.2500 Biowin2 (Non-Linear Model) : 0.0133 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.1728 (months ) Biowin4 (Primary Survey Model) : 3.1477 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2080 Biowin6 (MITI Non-Linear Model): 0.0465 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.0650 Ready Biodegradability Prediction: NO Hydrocarbon Biodegradation (BioHCwin v1.01): LOG BioHC Half-Life (days) : 3.6331 BioHC Half-Life (days) : 4296.3428 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]: Vapor pressure (liquid/subcooled): 0.101 Pa (0.000756 mm Hg) Log Koa (Koawin est ): 6.315 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 2.98E-005 Octanol/air (Koa) model: 5.07E-007 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.00107 Mackay model : 0.00238 Octanol/air (Koa) model: 4.06E-005 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 213.3176 E-12 cm3/molecule-sec Half-Life = 0.050 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.602 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 91.059372 E-17 cm3/molecule-sec Half-Life = 0.013 Days (at 7E11 mol/cm3) Half-Life = 18.123 Min Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 0.00172 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 3.907E+005 Log Koc: 5.592 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 = 3.208 (BCF = 1615) log Kow used: 8.17 (estimated) Volatilization from Water: Henry LC: 1.75 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.685 hours Half-Life from Model Lake : 156.8 hours (6.533 days) Removal In Wastewater Treatment (recommended maximum 95%): Total removal: 95.10 percent Total biodegradation: 0.67 percent Total sludge adsorption: 87.24 percent Total to Air: 7.19 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.00257 0.242 1000 Water 1.41 1.44e+003 1000 Soil 29.4 2.88e+003 1000 Sediment 69.2 1.3e+004 0 Persistence Time: 4.62e+003 hr
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