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- 6 of 6 defined stereocentres
[(1R,4R)-4-[(3aS,4R,5S,8aR)-4-hydroxy-3-methyl-8-methylene-3a,4,5,6,7,8a-hexahydro-1H-azulen-5-yl]-1-isopropenyl-pentyl] acetate
CC(=C)[C@H](OC(C)=O)CC[C@@H](C)[C@@H]1CCC(=C)[C@@H]2C\C=C(\C)[C@H]2[C@@H]1O
InChI=1S/C22H34O3/c1-13(2)20(25-17(6)23)12-9-15(4)19-11-7-14(3)18-10-8-16(5)21(18)22(19)24/h8,15,18-22,24H,1,3,7,9-12H2,2,4-6H3/t15-,18+,19+,20-,21-,22-/m1/s1
ZATMFWLKWYHUOB-HIYRNIIYSA-N
Date of deprecation: 12:58, Oct 22, 2013 Reason for deprecation: Deprecate record: there are no supporting data sources.
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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) = 6.57 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 404.59 (Adapted Stein & Brown method) Melting Pt (deg C): 142.41 (Mean or Weighted MP) VP(mm Hg,25 deg C): 8.81E-009 (Modified Grain method) Subcooled liquid VP: 1.36E-007 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): 0.05156 log Kow used: 6.57 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.10642 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.18E-007 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 7.790E-008 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 6.57 (KowWin est) Log Kaw used: -5.050 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 11.620 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.9155 Biowin2 (Non-Linear Model) : 0.9639 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.7336 (weeks-months) Biowin4 (Primary Survey Model) : 3.7062 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3252 Biowin6 (MITI Non-Linear Model): 0.0495 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.0272 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): 1.81E-005 Pa (1.36E-007 mm Hg) Log Koa (Koawin est ): 11.620 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.165 Octanol/air (Koa) model: 0.102 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.857 Mackay model : 0.93 Octanol/air (Koa) model: 0.891 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 220.8371 E-12 cm3/molecule-sec Half-Life = 0.048 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.581 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 45.400002 E-17 cm3/molecule-sec Half-Life = 0.025 Days (at 7E11 mol/cm3) Half-Life = 36.349 Min Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 0.893 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.062E+004 Log Koc: 4.026 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 3.069E-002 L/mol-sec Kb Half-Life at pH 8: 261.386 days Kb Half-Life at pH 7: 7.156 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 4.359 (BCF = 2.285e+004) log Kow used: 6.57 (estimated) Volatilization from Water: Henry LC: 2.18E-007 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 5001 hours (208.4 days) Half-Life from Model Lake : 5.472E+004 hours (2280 days) Removal In Wastewater Treatment: Total removal: 93.52 percent Total biodegradation: 0.78 percent Total sludge adsorption: 92.75 percent Total to Air: 0.00 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.00651 0.398 1000 Water 2.55 900 1000 Soil 30.5 1.8e+003 1000 Sediment 67 8.1e+003 0 Persistence Time: 2.88e+003 hr
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