3,6-Dimethyl-4,5,6,7-tetrahydro-1-benzofuran
Cc1coc2c1CCC(C2)C
InChI=1S/C10H14O/c1-7-3-4-9-8(2)6-11-10(9)5-7/h6-7H,3-5H2,1-2H3
YGWKXXYGDYYFJU-UHFFFAOYSA-N
CSID:292309, http://www.chemspider.com/Chemical-Structure.292309.html (accessed 00:07, Apr 20, 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) = 4.00 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 209.23 (Adapted Stein & Brown method) Melting Pt (deg C): 16.51 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.333 (Mean VP of Antoine & Grain methods) Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 29.01 log Kow used: 4.00 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1198.3 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Vinyl/Allyl Ethers Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 7.57E-002 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.269E-003 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.00 (KowWin est) Log Kaw used: 0.491 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 3.509 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.3287 Biowin2 (Non-Linear Model) : 0.0722 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.8585 (weeks ) Biowin4 (Primary Survey Model) : 3.6213 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3453 Biowin6 (MITI Non-Linear Model): 0.2191 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.0256 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): 41.1 Pa (0.308 mm Hg) Log Koa (Koawin est ): 3.509 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 7.31E-008 Octanol/air (Koa) model: 7.93E-010 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 2.64E-006 Mackay model : 5.84E-006 Octanol/air (Koa) model: 6.34E-008 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 174.3140 E-12 cm3/molecule-sec Half-Life = 0.061 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.736 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 8.531250 E-17 cm3/molecule-sec Half-Life = 0.134 Days (at 7E11 mol/cm3) Half-Life = 3.224 Hrs Fraction sorbed to airborne particulates (phi): 4.24E-006 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 96.51 Log Koc: 1.985 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 = 2.380 (BCF = 240.1) log Kow used: 4.00 (estimated) Volatilization from Water: Henry LC: 0.0757 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.26 hours Half-Life from Model Lake : 116.5 hours (4.855 days) Removal In Wastewater Treatment (recommended maximum 95%): Total removal: 97.15 percent Total biodegradation: 0.07 percent Total sludge adsorption: 17.65 percent Total to Air: 79.42 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.699 1.01 1000 Water 40.4 360 1000 Soil 53.8 720 1000 Sediment 5.14 3.24e+003 0 Persistence Time: 152 hr
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