1,4,4-Trimethyl-7-(3-methyl-2-octanyl)-1,4-dihydro-2H-thieno[2,3-c]chromen-9-ol
CCCCCC(C)C(C)c1cc(c2c(c1)OC(C3=C2C(CS3)C)(C)C)O
InChI=1S/C23H34O2S/c1-7-8-9-10-14(2)16(4)17-11-18(24)21-19(12-17)25-23(5,6)22-20(21)15(3)13-26-22/h11-12,14-16,24H,7-10,13H2,1-6H3
YHLYCRRAQSELEI-UHFFFAOYSA-N
CSID:2306829, http://www.chemspider.com/Chemical-Structure.2306829.html (accessed 22:08, Apr 18, 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) = 8.80 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 449.75 (Adapted Stein & Brown method) Melting Pt (deg C): 189.12 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.58E-009 (Modified Grain method) Subcooled liquid VP: 8.28E-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): 0.0005051 log Kow used: 8.80 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.0037054 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Phenols Vinyl/Allyl Ethers Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 5.44E-009 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.542E-006 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 8.80 (KowWin est) Log Kaw used: -6.653 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 15.453 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7961 Biowin2 (Non-Linear Model) : 0.8241 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.3810 (weeks-months) Biowin4 (Primary Survey Model) : 3.4712 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1131 Biowin6 (MITI Non-Linear Model): 0.0234 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.4492 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): 1.1E-005 Pa (8.28E-008 mm Hg) Log Koa (Koawin est ): 15.453 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.272 Octanol/air (Koa) model: 697 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.908 Mackay model : 0.956 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 331.4324 E-12 cm3/molecule-sec Half-Life = 0.032 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 23.236 Min Ozone Reaction: OVERALL Ozone Rate Constant = 13.650000 E-17 cm3/molecule-sec Half-Life = 0.084 Days (at 7E11 mol/cm3) Half-Life = 2.015 Hrs Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 0.932 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 3.149E+006 Log Koc: 6.498 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 = 2.338 (BCF = 217.6) log Kow used: 8.80 (estimated) Volatilization from Water: Henry LC: 5.44E-009 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.083E+005 hours (8679 days) Half-Life from Model Lake : 2.273E+006 hours (9.469E+004 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 0.00812 0.559 1000 Water 1.89 900 1000 Soil 28.7 1.8e+003 1000 Sediment 69.4 8.1e+003 0 Persistence Time: 3.14e+003 hr
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