- 3 of 3 defined stereocentres
(6S,7S,8R)-8-Hydroxy-4,6,7,10,10-pentamethyl-7,8-dihydro-2H,6H,10H-dipyrano[2,3-f:2',3'-h]chromen-2-one
Cc1cc(=O)oc2c1c3c(c4c2C=CC(O4)(C)C)[C@@H]([C@@H]([C@@H](O3)C)C)O
InChI=1S/C20H22O5/c1-9-8-13(21)24-17-12-6-7-20(4,5)25-18(12)15-16(22)10(2)11(3)23-19(15)14(9)17/h6-8,10-11,16,22H,1-5H3/t10-,11+,16-/m1/s1
AAPFBQWCKBJQGL-OHUAYANFSA-N
CSID:410611, http://www.chemspider.com/Chemical-Structure.410611.html (accessed 18:12, Dec 9, 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) = 4.03 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 488.69 (Adapted Stein & Brown method) Melting Pt (deg C): 207.31 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4.83E-012 (Modified Grain method) Subcooled liquid VP: 4.13E-010 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): 8.108 log Kow used: 4.03 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1.8647 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Acrylates Vinyl/Allyl Ethers Benzyl Alcohols Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 7.46E-013 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.684E-013 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.03 (KowWin est) Log Kaw used: -10.516 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 14.546 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.9973 Biowin2 (Non-Linear Model) : 0.9978 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.4143 (weeks-months) Biowin4 (Primary Survey Model) : 3.7130 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.6922 Biowin6 (MITI Non-Linear Model): 0.3367 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.6561 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): 5.51E-008 Pa (4.13E-010 mm Hg) Log Koa (Koawin est ): 14.546 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 54.5 Octanol/air (Koa) model: 86.3 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.999 Mackay model : 1 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 314.2201 E-12 cm3/molecule-sec Half-Life = 0.034 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 24.509 Min Ozone Reaction: OVERALL Ozone Rate Constant = 15.750000 E-17 cm3/molecule-sec Half-Life = 0.073 Days (at 7E11 mol/cm3) Half-Life = 1.746 Hrs Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 532.7 Log Koc: 2.726 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 = 2.401 (BCF = 251.6) log Kow used: 4.03 (estimated) Volatilization from Water: Henry LC: 7.46E-013 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.452E+009 hours (6.051E+007 days) Half-Life from Model Lake : 1.584E+010 hours (6.601E+008 days) Removal In Wastewater Treatment: Total removal: 31.45 percent Total biodegradation: 0.33 percent Total sludge adsorption: 31.12 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 0.00941 0.557 1000 Water 13.3 900 1000 Soil 83.3 1.8e+003 1000 Sediment 3.36 8.1e+003 0 Persistence Time: 1.48e+003 hr
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