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4-(4-Methoxyphenyl)-6,8,9-trimethyl-3-oxabicyclo[3.3.1]non-6-ene
CC1C=C(C2C(C1COC2c3ccc(cc3)OC)C)C
InChI=1S/C18H24O2/c1-11-9-12(2)17-13(3)16(11)10-20-18(17)14-5-7-15(19-4)8-6-14/h5-9,11,13,16-18H,10H2,1-4H3
DDAOZVNOWMAWFG-UHFFFAOYSA-N
CSID:502781, http://www.chemspider.com/Chemical-Structure.502781.html (accessed 15:44, Jun 16, 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) = 5.18 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 350.10 (Adapted Stein & Brown method) Melting Pt (deg C): 104.87 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.17E-005 (Modified Grain method) Subcooled liquid VP: 0.000131 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): 0.6644 log Kow used: 5.18 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.55704 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.34E-006 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.171E-005 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.18 (KowWin est) Log Kaw used: -4.261 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 9.441 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.4024 Biowin2 (Non-Linear Model) : 0.1150 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.5304 (weeks-months) Biowin4 (Primary Survey Model) : 3.5221 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1989 Biowin6 (MITI Non-Linear Model): 0.0278 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.0542 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): 0.0175 Pa (0.000131 mm Hg) Log Koa (Koawin est ): 9.441 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.000172 Octanol/air (Koa) model: 0.000678 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.00617 Mackay model : 0.0136 Octanol/air (Koa) model: 0.0514 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 154.1700 E-12 cm3/molecule-sec Half-Life = 0.069 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.833 Hrs 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): 0.00986 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 6724 Log Koc: 3.828 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 = 3.290 (BCF = 1952) log Kow used: 5.18 (estimated) Volatilization from Water: Henry LC: 1.34E-006 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 722.8 hours (30.12 days) Half-Life from Model Lake : 8023 hours (334.3 days) Removal In Wastewater Treatment: Total removal: 82.65 percent Total biodegradation: 0.71 percent Total sludge adsorption: 81.93 percent Total to Air: 0.01 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.0143 0.462 1000 Water 10.1 900 1000 Soil 56 1.8e+003 1000 Sediment 33.9 8.1e+003 0 Persistence Time: 1.55e+003 hr
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