4-(2,5-Dimethoxybenzyl)-3,4,8,8a-tetramethyl-1,2,3,4,4a,5,6,8a-octahydronaphthalene
CC1CCC2(C(C1(C)Cc3cc(ccc3OC)OC)CCC=C2C)C
InChI=1S/C23H34O2/c1-16-8-7-9-21-22(16,3)13-12-17(2)23(21,4)15-18-14-19(24-5)10-11-20(18)25-6/h8,10-11,14,17,21H,7,9,12-13,15H2,1-6H3
YNTBOVIYSGWPEU-UHFFFAOYSA-N
CSID:2917359, http://www.chemspider.com/Chemical-Structure.2917359.html (accessed 13:47, Mar 29, 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) = 8.14 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 397.62 (Adapted Stein & Brown method) Melting Pt (deg C): 150.41 (Mean or Weighted MP) VP(mm Hg,25 deg C): 5.03E-007 (Modified Grain method) Subcooled liquid VP: 9.5E-006 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): 0.0007676 log Kow used: 8.14 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.00066598 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.22E-004 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.953E-004 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 8.14 (KowWin est) Log Kaw used: -2.042 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 10.182 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.5351 Biowin2 (Non-Linear Model) : 0.4433 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.8269 (months ) Biowin4 (Primary Survey Model) : 3.1324 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3002 Biowin6 (MITI Non-Linear Model): 0.0546 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.8365 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): 0.00127 Pa (9.5E-006 mm Hg) Log Koa (Koawin est ): 10.182 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.00237 Octanol/air (Koa) model: 0.00373 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.0788 Mackay model : 0.159 Octanol/air (Koa) model: 0.23 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 148.5000 E-12 cm3/molecule-sec Half-Life = 0.072 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.864 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 7.393750 E-17 cm3/molecule-sec Half-Life = 0.155 Days (at 7E11 mol/cm3) Half-Life = 3.720 Hrs Fraction sorbed to airborne particulates (phi): 0.119 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 4.327E+005 Log Koc: 5.636 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 = 3.248 (BCF = 1768) log Kow used: 8.14 (estimated) Volatilization from Water: Henry LC: 0.000222 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 6.77 hours Half-Life from Model Lake : 229 hours (9.543 days) Removal In Wastewater Treatment: Total removal: 94.02 percent Total biodegradation: 0.78 percent Total sludge adsorption: 93.24 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 0.0119 1.18 1000 Water 1.41 1.44e+003 1000 Soil 29.8 2.88e+003 1000 Sediment 68.8 1.3e+004 0 Persistence Time: 4.67e+003 hr
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