- 2 of 2 defined stereocentres
(2R,4S)-4-Methyl-2-(2-methyl-1-propen-1-yl)tetrahydro-2H-pyran
C[C@H]1CCO[C@H](C1)C=C(C)C
InChI=1S/C10H18O/c1-8(2)6-10-7-9(3)4-5-11-10/h6,9-10H,4-5,7H2,1-3H3/t9-,10-/m0/s1
CZCBTSFUTPZVKJ-UWVGGRQHSA-N
CSID:4937413, http://www.chemspider.com/Chemical-Structure.4937413.html (accessed 10:18, Apr 20, 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) = 3.58 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 194.97 (Adapted Stein & Brown method) Melting Pt (deg C): -29.92 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.657 (Mean VP of Antoine & Grain methods) Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 63.97 log Kow used: 3.58 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 932.15 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 : 4.79E-004 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.084E-003 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.58 (KowWin est) Log Kaw used: -1.708 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 5.288 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.3267 Biowin2 (Non-Linear Model) : 0.0684 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.8496 (weeks ) Biowin4 (Primary Survey Model) : 3.6154 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3462 Biowin6 (MITI Non-Linear Model): 0.1828 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.0145 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): 80.3 Pa (0.602 mm Hg) Log Koa (Koawin est ): 5.288 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 3.74E-008 Octanol/air (Koa) model: 4.76E-008 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1.35E-006 Mackay model : 2.99E-006 Octanol/air (Koa) model: 3.81E-006 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 117.2719 E-12 cm3/molecule-sec Half-Life = 0.091 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.094 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): 2.17E-006 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 130.1 Log Koc: 2.114 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 = 2.055 (BCF = 113.4) log Kow used: 3.58 (estimated) Volatilization from Water: Henry LC: 0.000479 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.785 hours Half-Life from Model Lake : 134.5 hours (5.605 days) Removal In Wastewater Treatment: Total removal: 28.90 percent Total biodegradation: 0.17 percent Total sludge adsorption: 13.63 percent Total to Air: 15.10 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.0829 0.495 1000 Water 18.1 360 1000 Soil 80.8 720 1000 Sediment 0.948 3.24e+003 0 Persistence Time: 403 hr
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