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- 2 of 2 defined stereocentres
(2S)-2-{[(1S)-2-(2-Methylpropylidene)cyclohexyl]oxy}tetrahydro-2H-pyran
O([C@@H]1C(=CC(C)C)CCCC1)[C@@H]2OCCCC2
InChI=1S/C15H26O2/c1-12(2)11-13-7-3-4-8-14(13)17-15-9-5-6-10-16-15/h11-12,14-15H,3-10H2,1-2H3/t14-,15-/m0/s1
JFHLPXDPWAQDCB-GJZGRUSLSA-N
CSID:5663780, http://www.chemspider.com/Chemical-Structure.5663780.html (accessed 11:40, May 11, 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) = 5.09 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 303.47 (Adapted Stein & Brown method) Melting Pt (deg C): 54.05 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.00162 (Modified Grain method) Subcooled liquid VP: 0.00301 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): 1.223 log Kow used: 5.09 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 67.004 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 : 3.85E-005 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.155E-004 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.09 (KowWin est) Log Kaw used: -2.803 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 7.893 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.0607 Biowin2 (Non-Linear Model) : 0.0007 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.6551 (weeks-months) Biowin4 (Primary Survey Model) : 3.4843 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1450 Biowin6 (MITI Non-Linear Model): 0.0488 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.9581 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): 0.401 Pa (0.00301 mm Hg) Log Koa (Koawin est ): 7.893 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 7.48E-006 Octanol/air (Koa) model: 1.92E-005 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.00027 Mackay model : 0.000598 Octanol/air (Koa) model: 0.00153 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 131.7066 E-12 cm3/molecule-sec Half-Life = 0.081 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.975 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): 0.000434 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 304.6 Log Koc: 2.484 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 = 3.223 (BCF = 1669) log Kow used: 5.09 (estimated) Volatilization from Water: Henry LC: 3.85E-005 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 25.05 hours (1.044 days) Half-Life from Model Lake : 402.8 hours (16.78 days) Removal In Wastewater Treatment: Total removal: 80.48 percent Total biodegradation: 0.69 percent Total sludge adsorption: 79.48 percent Total to Air: 0.31 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.0187 0.482 1000 Water 10.1 900 1000 Soil 62 1.8e+003 1000 Sediment 27.9 8.1e+003 0 Persistence Time: 1.4e+003 hr
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