- 1 of 3 defined stereocentres
7-{[(8aS)-2,5,5,8a-Tetramethyl-6-oxo-1,4,4a,5,6,7,8,8a-octahydro-1-naphthalenyl]methoxy}-2H-chromen-2-one
CC1=CCC2[C@@](C1COc3ccc4ccc(=O)oc4c3)(CCC(=O)C2(C)C)C
InChI=1S/C24H28O4/c1-15-5-9-20-23(2,3)21(25)11-12-24(20,4)18(15)14-27-17-8-6-16-7-10-22(26)28-19(16)13-17/h5-8,10,13,18,20H,9,11-12,14H2,1-4H3/t18?,20?,24-/m1/s1
VPAXJOUATWLOPR-SCPLRKQGSA-N
CSID:4475196, http://www.chemspider.com/Chemical-Structure.4475196.html (accessed 11:42, Dec 6, 2023)
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) = 3.97 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 502.32 (Adapted Stein & Brown method) Melting Pt (deg C): 213.68 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.36E-010 (Modified Grain method) Subcooled liquid VP: 2.4E-008 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): 1.648 log Kow used: 3.97 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1.1593 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Acrylates Vinyl/Allyl Ethers Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 9.28E-008 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 7.169E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.97 (KowWin est) Log Kaw used: -5.421 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 9.391 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.0322 Biowin2 (Non-Linear Model) : 0.0035 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.0432 (months ) Biowin4 (Primary Survey Model) : 3.1889 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3506 Biowin6 (MITI Non-Linear Model): 0.0336 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.3242 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): 3.2E-006 Pa (2.4E-008 mm Hg) Log Koa (Koawin est ): 9.391 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.937 Octanol/air (Koa) model: 0.000604 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.971 Mackay model : 0.987 Octanol/air (Koa) model: 0.0461 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 355.9039 E-12 cm3/molecule-sec Half-Life = 0.030 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 21.638 Min Ozone Reaction: OVERALL Ozone Rate Constant = 47.860001 E-17 cm3/molecule-sec Half-Life = 0.024 Days (at 7E11 mol/cm3) Half-Life = 34.481 Min Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 0.979 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 4089 Log Koc: 3.612 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 = 2.356 (BCF = 227.1) log Kow used: 3.97 (estimated) Volatilization from Water: Henry LC: 9.28E-008 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.231E+004 hours (512.9 days) Half-Life from Model Lake : 1.344E+005 hours (5602 days) Removal In Wastewater Treatment: Total removal: 28.72 percent Total biodegradation: 0.31 percent Total sludge adsorption: 28.40 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 0.00905 0.32 1000 Water 13.4 1.44e+003 1000 Soil 82.8 2.88e+003 1000 Sediment 3.75 1.3e+004 0 Persistence Time: 1.67e+003 hr
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