- 7 of 7 defined stereocentres
(4S,5R,8S,9R,12S,13R)-1,5,9-Trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.0~4,13~.0~8,13~]hexadecan-10-one
C[C@@H]1CC[C@H]2[C@H](C(=O)O[C@H]3[C@@]24[C@H]1CCC(O3)(OO4)C)C
InChI=1S/C15H22O5/c1-8-4-5-11-9(2)12(16)17-13-15(11)10(8)6-7-14(3,18-13)19-20-15/h8-11,13H,4-7H2,1-3H3/t8-,9-,10+,11+,13-,14-,15-/m1/s1
BLUAFEHZUWYNDE-NNWCWBAJSA-N
CSID:62060, http://www.chemspider.com/Chemical-Structure.62060.html (accessed 10:11, 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) = 2.85 Log Kow (Exper. database match) = 2.90 Exper. Ref: Avery, MA et al. (1995) Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 379.33 (Adapted Stein & Brown method) Melting Pt (deg C): 132.75 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.18E-006 (Modified Grain method) Subcooled liquid VP: 2.63E-005 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): 51.85 log Kow used: 2.90 (expkow database) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 9.8081 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Peroxy Acids Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 4.92E-009 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.562E-008 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.90 (exp database) Log Kaw used: -6.696 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 9.596 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.0721 Biowin2 (Non-Linear Model) : 0.0219 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.2825 (weeks-months) Biowin4 (Primary Survey Model) : 3.3527 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.4950 Biowin6 (MITI Non-Linear Model): 0.1061 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.4393 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): 0.00351 Pa (2.63E-005 mm Hg) Log Koa (Koawin est ): 9.596 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.000856 Octanol/air (Koa) model: 0.000968 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.03 Mackay model : 0.0641 Octanol/air (Koa) model: 0.0719 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 43.2548 E-12 cm3/molecule-sec Half-Life = 0.247 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 2.967 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.047 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1206 Log Koc: 3.081 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 = 1.533 (BCF = 34.12) log Kow used: 2.90 (expkow database) Volatilization from Water: Henry LC: 4.92E-009 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2E+005 hours (8332 days) Half-Life from Model Lake : 2.182E+006 hours (9.09E+004 days) Removal In Wastewater Treatment: Total removal: 4.92 percent Total biodegradation: 0.12 percent Total sludge adsorption: 4.81 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 0.034 5.94 1000 Water 14.1 900 1000 Soil 85.6 1.8e+003 1000 Sediment 0.259 8.1e+003 0 Persistence Time: 1.6e+003 hr
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