Try beta.chemspider
{[2,5,7,8-Tetramethyl-2-(4,8,12-trimethyltridecyl)-3,4-dihydro-2H-chromen-6-yl]oxy}acetic acid
O=C(O)COc2c(c(c1OC(CCc1c2C)(C)CCCC(C)CCCC(C)CCCC(C)C)C)C
InChI=1S/C31H52O4/c1-21(2)12-9-13-22(3)14-10-15-23(4)16-11-18-31(8)19-17-27-26(7)29(34-20-28(32)33)24(5)25(6)30(27)35-31/h21-23H,9-20H2,1-8H3,(H,32,33)
LCFWOFKPFDWYLR-UHFFFAOYSA-N
CSID:8382061, http://www.chemspider.com/Chemical-Structure.8382061.html (accessed 10:16, Jun 17, 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) = 11.99 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 550.12 (Adapted Stein & Brown method) Melting Pt (deg C): 236.01 (Mean or Weighted MP) VP(mm Hg,25 deg C): 7.66E-012 (Modified Grain method) Subcooled liquid VP: 1.45E-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): 1.199e-007 log Kow used: 11.99 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 4.8876e-007 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Surfactants-anionic-acid Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.06E-007 atm-m3/mole Group Method: 9.09E-006 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 4.109E-005 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 11.99 (KowWin est) Log Kaw used: -5.363 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 17.353 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8861 Biowin2 (Non-Linear Model) : 0.8573 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.8559 (months ) Biowin4 (Primary Survey Model) : 3.2548 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3299 Biowin6 (MITI Non-Linear Model): 0.0929 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.9480 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): 1.93E-007 Pa (1.45E-009 mm Hg) Log Koa (Koawin est ): 17.353 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 15.5 Octanol/air (Koa) model: 5.53E+004 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.998 Mackay model : 0.999 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 224.4276 E-12 cm3/molecule-sec Half-Life = 0.048 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.572 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 2.102E+006 Log Koc: 6.323 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: 11.99 (estimated) Volatilization from Water: Henry LC: 1.06E-007 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.221E+004 hours (508.9 days) Half-Life from Model Lake : 1.334E+005 hours (5559 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 0.0109 1.14 1000 Water 1.38 1.44e+003 1000 Soil 30.4 2.88e+003 1000 Sediment 68.2 1.3e+004 0 Persistence Time: 4.75e+003 hr
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