4,4-Dimethyl-7-(3-methyl-2-octanyl)-1,2,3,4-tetrahydrocyclopenta[c]chromen-9-ol
CCCCCC(C)C(C)c1cc(c2c(c1)OC(C3=C2CCC3)(C)C)O
InChI=1S/C23H34O2/c1-6-7-8-10-15(2)16(3)17-13-20(24)22-18-11-9-12-19(18)23(4,5)25-21(22)14-17/h13-16,24H,6-12H2,1-5H3
ZJNVIVRSORGHEF-UHFFFAOYSA-N
CSID:186701, http://www.chemspider.com/Chemical-Structure.186701.html (accessed 13:00, Mar 28, 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) = 8.64 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 421.12 (Adapted Stein & Brown method) Melting Pt (deg C): 170.15 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.53E-008 (Modified Grain method) Subcooled liquid VP: 4.84E-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): 0.001101 log Kow used: 8.64 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.0049843 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 : 2.39E-007 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 6.263E-006 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 8.64 (KowWin est) Log Kaw used: -5.010 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 13.650 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8114 Biowin2 (Non-Linear Model) : 0.8807 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.4519 (weeks-months) Biowin4 (Primary Survey Model) : 3.5175 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2351 Biowin6 (MITI Non-Linear Model): 0.0975 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.6492 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): 6.45E-005 Pa (4.84E-007 mm Hg) Log Koa (Koawin est ): 13.650 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0465 Octanol/air (Koa) model: 11 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.627 Mackay model : 0.788 Octanol/air (Koa) model: 0.999 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 324.6779 E-12 cm3/molecule-sec Half-Life = 0.033 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 23.719 Min Ozone Reaction: OVERALL Ozone Rate Constant = 88.724998 E-17 cm3/molecule-sec Half-Life = 0.013 Days (at 7E11 mol/cm3) Half-Life = 18.599 Min Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 0.707 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.904E+006 Log Koc: 6.280 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 = 2.569 (BCF = 370.3) log Kow used: 8.64 (estimated) Volatilization from Water: Henry LC: 2.39E-007 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 4536 hours (189 days) Half-Life from Model Lake : 4.964E+004 hours (2068 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 0.00342 0.223 1000 Water 1.91 900 1000 Soil 28.1 1.8e+003 1000 Sediment 70 8.1e+003 0 Persistence Time: 3.1e+003 hr
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