- 8 of 8 defined stereocentres
(4S,5R,8S,9R,10S,12R,13R)-10-Ethoxy-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.0~4,13~.0~8,13~]hexadecane
CCO[C@@H]1[C@@H]([C@@H]2CC[C@H]([C@H]3[C@]24[C@H](O1)OC(CC3)(OO4)C)C)C
InChI=1S/C17H28O5/c1-5-18-14-11(3)13-7-6-10(2)12-8-9-16(4)20-15(19-14)17(12,13)22-21-16/h10-15H,5-9H2,1-4H3/t10-,11-,12+,13+,14+,15-,16-,17-/m1/s1
NLYNIRQVMRLPIQ-XQLAAWPRSA-N
CSID:2272064, http://www.chemspider.com/Chemical-Structure.2272064.html (accessed 15:03, 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) = 3.55 Log Kow (Exper. database match) = 3.89 Exper. Ref: Ramu,K & Baker,JK (1995) Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 357.06 (Adapted Stein & Brown method) Melting Pt (deg C): 127.42 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.81E-005 (Modified Grain method) Subcooled liquid VP: 0.00019 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): 4.947 log Kow used: 3.89 (expkow database) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1.3521 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Peroxy Acids Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.50E-009 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.504E-006 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.89 (exp database) Log Kaw used: -6.991 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 10.881 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.8111 Biowin2 (Non-Linear Model) : 0.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.0585 (months ) Biowin4 (Primary Survey Model) : 3.0609 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1270 Biowin6 (MITI Non-Linear Model): 0.0048 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.1398 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): 0.0253 Pa (0.00019 mm Hg) Log Koa (Koawin est ): 10.881 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.000118 Octanol/air (Koa) model: 0.0187 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.00426 Mackay model : 0.00938 Octanol/air (Koa) model: 0.599 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 45.8012 E-12 cm3/molecule-sec Half-Life = 0.234 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 2.802 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.00682 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 259.1 Log Koc: 2.413 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 = 2.295 (BCF = 197.4) log Kow used: 3.89 (expkow database) Volatilization from Water: Henry LC: 2.5E-009 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 4.139E+005 hours (1.725E+004 days) Half-Life from Model Lake : 4.516E+006 hours (1.882E+005 days) Removal In Wastewater Treatment: Total removal: 25.31 percent Total biodegradation: 0.28 percent Total sludge adsorption: 25.02 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 0.0109 5.6 1000 Water 9 1.44e+003 1000 Soil 88.9 2.88e+003 1000 Sediment 2.06 1.3e+004 0 Persistence Time: 2.75e+003 hr
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