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6,6,9-Trimethyl-3-(2-methyl-2-octanyl)-6a,7,10,10a-tetrahydro-6H-benzo[c]chromen-1-ol
CCCCCCC(C)(C)C1=CC(=C2C3CC(=CCC3C(OC2=C1)(C)C)C)O
InChI=1S/C25H38O2/c1-7-8-9-10-13-24(3,4)18-15-21(26)23-19-14-17(2)11-12-20(19)25(5,6)27-22(23)16-18/h11,15-16,19-20,26H,7-10,12-14H2,1-6H3
PJPBVOAEXHKPAB-UHFFFAOYSA-N
CSID:8649744, http://www.chemspider.com/Chemical-Structure.8649744.html (accessed 14:57, Apr 26, 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) = 9.45 Log Kow (Exper. database match) = 9.96 Exper. Ref: Sangster (1993) Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 442.05 (Adapted Stein & Brown method) Melting Pt (deg C): 185.53 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.81E-009 (Modified Grain method) Subcooled liquid VP: 1.33E-007 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): 5.511e-005 log Kow used: 9.96 (expkow database) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.00042362 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Phenols Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 7.59E-007 atm-m3/mole Group Method: 5.35E-007 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 2.486E-005 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 9.96 (exp database) Log Kaw used: -4.508 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 14.468 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6141 Biowin2 (Non-Linear Model) : 0.4695 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.1777 (months ) Biowin4 (Primary Survey Model) : 3.3235 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3187 Biowin6 (MITI Non-Linear Model): 0.0813 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.7852 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): 1.77E-005 Pa (1.33E-007 mm Hg) Log Koa (Koawin est ): 14.468 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.169 Octanol/air (Koa) model: 72.1 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.859 Mackay model : 0.931 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 310.9361 E-12 cm3/molecule-sec Half-Life = 0.034 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 24.768 Min Ozone Reaction: OVERALL Ozone Rate Constant = 43.000000 E-17 cm3/molecule-sec Half-Life = 0.027 Days (at 7E11 mol/cm3) Half-Life = 38.378 Min Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 0.895 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 5.111E+006 Log Koc: 6.709 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 = 0.755 (BCF = 5.686) log Kow used: 9.96 (expkow database) Volatilization from Water: Henry LC: 5.35E-007 atm-m3/mole (estimated by Group SAR Method) Half-Life from Model River: 2109 hours (87.86 days) Half-Life from Model Lake : 2.316E+004 hours (965.2 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 0.00362 0.36 1000 Water 1.39 1.44e+003 1000 Soil 29.9 2.88e+003 1000 Sediment 68.8 1.3e+004 0 Persistence Time: 4.7e+003 hr
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