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Methyl 4-[(3-butyl-5,5,8,8-tetramethyl-5,6,7,8-tetrahydro-2-naphthalenyl)(cyclopropylidene)methyl]benzoate
O=C(OC)c1ccc(cc1)C(/c2c(cc3c(c2)C(CCC3(C)C)(C)C)CCCC)=C4/CC4
InChI=1S/C30H38O2/c1-7-8-9-23-18-25-26(30(4,5)17-16-29(25,2)3)19-24(23)27(20-10-11-20)21-12-14-22(15-13-21)28(31)32-6/h12-15,18-19H,7-11,16-17H2,1-6H3
VHLPDUDWMABBRB-UHFFFAOYSA-N
CSID:9548716, http://www.chemspider.com/Chemical-Structure.9548716.html (accessed 16:55, Jun 3, 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) = 10.92 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 491.42 (Adapted Stein & Brown method) Melting Pt (deg C): 208.59 (Mean or Weighted MP) VP(mm Hg,25 deg C): 5.1E-010 (Modified Grain method) Subcooled liquid VP: 4.52E-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): 9.279e-007 log Kow used: 10.92 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1.6865e-005 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 4.22E-004 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.114E-004 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 10.92 (KowWin est) Log Kaw used: -1.763 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 12.683 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.4573 Biowin2 (Non-Linear Model) : 0.3476 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.2618 (weeks-months) Biowin4 (Primary Survey Model) : 3.4176 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1848 Biowin6 (MITI Non-Linear Model): 0.0225 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.3865 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): 6.03E-006 Pa (4.52E-008 mm Hg) Log Koa (Koawin est ): 12.683 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.498 Octanol/air (Koa) model: 1.18 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.947 Mackay model : 0.976 Octanol/air (Koa) model: 0.99 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 316.9223 E-12 cm3/molecule-sec Half-Life = 0.034 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 24.300 Min Ozone Reaction: OVERALL Ozone Rate Constant = 94.165001 E-17 cm3/molecule-sec Half-Life = 0.012 Days (at 7E11 mol/cm3) Half-Life = 17.525 Min Fraction sorbed to airborne particulates (phi): 0.961 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.466E+007 Log Koc: 7.166 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 8.666E-002 L/mol-sec Kb Half-Life at pH 8: 92.573 days Kb Half-Life at pH 7: 2.534 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 0.500 (BCF = 3.162) log Kow used: 10.92 (estimated) Volatilization from Water: Henry LC: 0.000422 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 4.997 hours Half-Life from Model Lake : 228.5 hours (9.521 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 0.00329 0.215 1000 Water 1.9 900 1000 Soil 28.1 1.8e+003 1000 Sediment 70 8.1e+003 0 Persistence Time: 3.1e+003 hr
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