Try beta.chemspider
- Double-bond stereo
- 2 of 2 defined stereocentres
(3Z,6aS,10aS)-4,7,7,10a-Tetramethyl-5,6,6a,7,8,9,10,10a-octahydro-2H-1-benzoxocine
C/C/1=C/CO[C@]2(CCCC([C@@H]2CC1)(C)C)C
InChI=1S/C15H26O/c1-12-6-7-13-14(2,3)9-5-10-15(13,4)16-11-8-12/h8,13H,5-7,9-11H2,1-4H3/b12-8-/t13-,15-/m0/s1
HOKZKIGIBSWAKP-QFGWSVGLSA-N
CSID:8551723, http://www.chemspider.com/Chemical-Structure.8551723.html (accessed 14:35, Apr 25, 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) = 5.43 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 274.83 (Adapted Stein & Brown method) Melting Pt (deg C): 65.32 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.00531 (Modified Grain method) Subcooled liquid VP: 0.0127 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): 0.771 log Kow used: 5.43 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 15.43 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Vinyl/Allyl Ethers Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 6.92E-003 atm-m3/mole Group Method: 5.23E-004 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 2.015E-003 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.43 (KowWin est) Log Kaw used: -0.548 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 5.978 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.0735 Biowin2 (Non-Linear Model) : 0.0009 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.2748 (weeks-months) Biowin4 (Primary Survey Model) : 3.2103 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3259 Biowin6 (MITI Non-Linear Model): 0.1410 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.1621 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): 1.69 Pa (0.0127 mm Hg) Log Koa (Koawin est ): 5.978 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.77E-006 Octanol/air (Koa) model: 2.33E-007 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 6.4E-005 Mackay model : 0.000142 Octanol/air (Koa) model: 1.87E-005 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 113.2254 E-12 cm3/molecule-sec Half-Life = 0.094 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.134 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 43.000000 E-17 cm3/molecule-sec Half-Life = 0.027 Days (at 7E11 mol/cm3) Half-Life = 38.378 Min Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 0.000103 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 2066 Log Koc: 3.315 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 = 3.481 (BCF = 3027) log Kow used: 5.43 (estimated) Volatilization from Water: Henry LC: 0.000523 atm-m3/mole (estimated by Group SAR Method) Half-Life from Model River: 3.191 hours Half-Life from Model Lake : 159.8 hours (6.66 days) Removal In Wastewater Treatment: Total removal: 87.76 percent Total biodegradation: 0.72 percent Total sludge adsorption: 85.47 percent Total to Air: 1.57 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.0228 0.499 1000 Water 6.08 900 1000 Soil 59.9 1.8e+003 1000 Sediment 34 8.1e+003 0 Persistence Time: 1.44e+003 hr
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