- 3 of 5 defined stereocentres
(4R,7S,10S)-4,7,10-Trimethyl-3,4,6,7,8,8a,9,10-octahydro[1,2]dioxepino[4,3-i]isochromen-10-ol
C[C@H]1CC2C[C@@](OCC23C(=C[C@H](COO3)C)C1)(C)O
InChI=1S/C15H24O4/c1-10-4-12-6-11(2)8-18-19-15(12)9-17-14(3,16)7-13(15)5-10/h6,10-11,13,16H,4-5,7-9H2,1-3H3/t10-,11-,13?,14+,15?/m1/s1
NFHMBUNSGVNWDK-LMXFHCPWSA-N
CSID:65345, http://www.chemspider.com/Chemical-Structure.65345.html (accessed 11:13, Mar 29, 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) = 3.81 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 348.75 (Adapted Stein & Brown method) Melting Pt (deg C): 120.35 (Mean or Weighted MP) VP(mm Hg,25 deg C): 6.41E-007 (Modified Grain method) Subcooled liquid VP: 5.67E-006 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): 33.65 log Kow used: 3.81 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 98.179 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Peroxy Acids Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.14E-010 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 6.726E-009 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.81 (KowWin est) Log Kaw used: -7.892 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 11.702 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.0954 Biowin2 (Non-Linear Model) : 0.0005 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.1732 (months ) Biowin4 (Primary Survey Model) : 3.1439 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1939 Biowin6 (MITI Non-Linear Model): 0.0253 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.8836 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): 0.000756 Pa (5.67E-006 mm Hg) Log Koa (Koawin est ): 11.702 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.00397 Octanol/air (Koa) model: 0.124 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.125 Mackay model : 0.241 Octanol/air (Koa) model: 0.908 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 111.5212 E-12 cm3/molecule-sec Half-Life = 0.096 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.151 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 7.393750 E-17 cm3/molecule-sec Half-Life = 0.155 Days (at 7E11 mol/cm3) Half-Life = 3.720 Hrs Fraction sorbed to airborne particulates (phi): 0.183 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 379 Log Koc: 2.579 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 = 2.234 (BCF = 171.4) log Kow used: 3.81 (estimated) Volatilization from Water: Henry LC: 3.14E-010 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.055E+006 hours (1.273E+005 days) Half-Life from Model Lake : 3.332E+007 hours (1.388E+006 days) Removal In Wastewater Treatment: Total removal: 22.20 percent Total biodegradation: 0.26 percent Total sludge adsorption: 21.94 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 0.00165 1.42 1000 Water 8.94 1.44e+003 1000 Soil 89.4 2.88e+003 1000 Sediment 1.68 1.3e+004 0 Persistence Time: 2.8e+003 hr
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