9-(Hydroxymethyl)-6,6-dimethyl-3-(2-methyl-2-octanyl)-6a,7,10,10a-tetrahydro-6H-benzo[c]chromen-1-ol
CCCCCCC(C)(C)c1cc(c2c(c1)OC(C3C2CC(=CC3)CO)(C)C)O
InChI=1S/C25H38O3/c1-6-7-8-9-12-24(2,3)18-14-21(27)23-19-13-17(16-26)10-11-20(19)25(4,5)28-22(23)15-18/h10,14-15,19-20,26-27H,6-9,11-13,16H2,1-5H3
SSQJFGMEZBFMNV-UHFFFAOYSA-N
CSID:3404012, http://www.chemspider.com/Chemical-Structure.3404012.html (accessed 03:03, Dec 1, 2023)
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) = 7.99 Log Kow (Exper. database match) = 7.44 Exper. Ref: Sangster (1993) Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 485.51 (Adapted Stein & Brown method) Melting Pt (deg C): 205.83 (Mean or Weighted MP) VP(mm Hg,25 deg C): 6.28E-012 (Modified Grain method) Subcooled liquid VP: 5.16E-010 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): 0.02019 log Kow used: 7.44 (expkow database) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.025833 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Phenols Vinyl/Allyl Alcohols Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.77E-011 atm-m3/mole Group Method: 1.69E-011 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 1.582E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 7.44 (exp database) Log Kaw used: -8.946 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 16.386 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7652 Biowin2 (Non-Linear Model) : 0.6832 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.3024 (weeks-months) Biowin4 (Primary Survey Model) : 3.4299 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.4812 Biowin6 (MITI Non-Linear Model): 0.1866 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.5468 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): 6.88E-008 Pa (5.16E-010 mm Hg) Log Koa (Koawin est ): 16.386 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 43.6 Octanol/air (Koa) model: 5.97E+003 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.999 Mackay model : 1 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 314.2091 E-12 cm3/molecule-sec Half-Life = 0.034 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 24.510 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): 1 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 2.987E+005 Log Koc: 5.475 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 = 3.557 (BCF = 3607) log Kow used: 7.44 (expkow database) Volatilization from Water: Henry LC: 1.69E-011 atm-m3/mole (estimated by Group SAR Method) Half-Life from Model River: 6.812E+007 hours (2.838E+006 days) Half-Life from Model Lake : 7.431E+008 hours (3.096E+007 days) Removal In Wastewater Treatment: Total removal: 93.97 percent Total biodegradation: 0.78 percent Total sludge adsorption: 93.19 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 0.00528 0.359 1000 Water 1.98 900 1000 Soil 29 1.8e+003 1000 Sediment 69 8.1e+003 0 Persistence Time: 3.11e+003 hr
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