Try beta.chemspider
8a-Hydroperoxy-2,5,7,8-tetramethyl-2-(4,8,12-trimethyltridecyl)-6(8aH)-chromanone
CC1=C(C2(C(=C(C1=O)C)CCC(O2)(C)CCCC(C)CCCC(C)CCCC(C)C)OO)C
InChI=1S/C29H50O4/c1-20(2)12-9-13-21(3)14-10-15-22(4)16-11-18-28(8)19-17-26-24(6)27(30)23(5)25(7)29(26,32-28)33-31/h20-22,31H,9-19H2,1-8H3
RRXJPOVHZKUNOV-UHFFFAOYSA-N
CSID:114112, http://www.chemspider.com/Chemical-Structure.114112.html (accessed 16:03, May 21, 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) = 9.80 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 508.42 (Adapted Stein & Brown method) Melting Pt (deg C): 216.53 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.53E-010 (Modified Grain method) Subcooled liquid VP: 1.68E-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): 5.298e-006 log Kow used: 9.80 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 3.6434e-006 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Peroxy Acids Vinyl/Allyl Ketones Vinyl/Allyl Ethers Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 5.31E-009 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.758E-005 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 9.80 (KowWin est) Log Kaw used: -6.663 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 16.463 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.1811 Biowin2 (Non-Linear Model) : 0.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.7212 (recalcitrant) Biowin4 (Primary Survey Model) : 2.8413 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.0745 Biowin6 (MITI Non-Linear Model): 0.0060 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.6218 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): 2.24E-006 Pa (1.68E-008 mm Hg) Log Koa (Koawin est ): 16.463 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.34 Octanol/air (Koa) model: 7.13E+003 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.98 Mackay model : 0.991 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 111.3043 E-12 cm3/molecule-sec Half-Life = 0.096 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.153 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 21.043749 E-17 cm3/molecule-sec Half-Life = 0.054 Days (at 7E11 mol/cm3) Half-Life = 1.307 Hrs Fraction sorbed to airborne particulates (phi): 0.985 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.051E+006 Log Koc: 6.021 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 = 0.500 (BCF = 3.162) log Kow used: 9.80 (estimated) Volatilization from Water: Henry LC: 5.31E-009 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.372E+005 hours (9883 days) Half-Life from Model Lake : 2.588E+006 hours (1.078E+005 days) Removal In Wastewater Treatment: Total removal: 94.04 percent Total biodegradation: 0.78 percent Total sludge adsorption: 93.26 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 0.00353 0.834 1000 Water 0.742 4.32e+003 1000 Soil 39.9 8.64e+003 1000 Sediment 59.4 3.89e+004 0 Persistence Time: 1.08e+004 hr
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