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9-(6-Hydroxy-2,5,7,8-tetramethyl-3,4-dihydro-2H-chromen-2-yl)-2,6-dimethylnonanoate
Cc1c(c2c(c(c1O)C)CC[C@@](O2)(C)CCC[C@@H](C)CCCC(C)C(=O)[O-])C
InChI=1S/C24H38O4/c1-15(9-7-11-16(2)23(26)27)10-8-13-24(6)14-12-20-19(5)21(25)17(3)18(4)22(20)28-24/h15-16,25H,7-14H2,1-6H3,(H,26,27)/p-1
CUGVBZDXUTZXJO-UHFFFAOYSA-M
CSID:21238181, http://www.chemspider.com/Chemical-Structure.21238181.html (accessed 04:26, Apr 30, 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) = 8.56 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 498.68 (Adapted Stein & Brown method) Melting Pt (deg C): 211.98 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.99E-011 (Modified Grain method) Subcooled liquid VP: 3.87E-009 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): 0.001619 log Kow used: 8.56 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.015557 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Phenols-acid Surfactants-anionic-acid Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 4.83E-012 atm-m3/mole Group Method: 1.04E-011 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 1.267E-008 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 8.56 (KowWin est) Log Kaw used: -9.705 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 18.265 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.9168 Biowin2 (Non-Linear Model) : 0.8639 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.1874 (months ) Biowin4 (Primary Survey Model) : 3.3591 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3432 Biowin6 (MITI Non-Linear Model): 0.1261 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.8242 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): 5.16E-007 Pa (3.87E-009 mm Hg) Log Koa (Koawin est ): 18.265 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 5.81 Octanol/air (Koa) model: 4.52E+005 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.995 Mackay model : 0.998 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 222.8590 E-12 cm3/molecule-sec Half-Life = 0.048 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.576 Hrs Ozone Reaction: No Ozone Reaction Estimation Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 0.997 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.48E+005 Log Koc: 5.170 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 = 1.000 (BCF = 10) log Kow used: 8.56 (estimated) Volatilization from Water: Henry LC: 1.04E-011 atm-m3/mole (estimated by Group SAR Method) Half-Life from Model River: 1.113E+008 hours (4.636E+006 days) Half-Life from Model Lake : 1.214E+009 hours (5.057E+007 days) Removal In Wastewater Treatment: Total removal: 94.03 percent Total biodegradation: 0.78 percent Total sludge adsorption: 93.25 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 0.00437 1.15 1000 Water 1.24 1.44e+003 1000 Soil 37.4 2.88e+003 1000 Sediment 61.3 1.3e+004 0 Persistence Time: 5.55e+003 hr
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