3-Butoxy-2-ethyl-7,8,9,10-tetrahydro-6H-benzo[c]chromen-6-one
CCCCOc1cc2c(cc1CC)c3c(c(=O)o2)CCCC3
InChI=1S/C19H24O3/c1-3-5-10-21-17-12-18-16(11-13(17)4-2)14-8-6-7-9-15(14)19(20)22-18/h11-12H,3-10H2,1-2H3
LSMBDCCBZZOCFH-UHFFFAOYSA-N
CSID:1308549, http://www.chemspider.com/Chemical-Structure.1308549.html (accessed 00:46, 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) = 5.73 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 430.63 (Adapted Stein & Brown method) Melting Pt (deg C): 160.69 (Mean or Weighted MP) VP(mm Hg,25 deg C): 6E-008 (Modified Grain method) Subcooled liquid VP: 1.48E-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): 0.1568 log Kow used: 5.73 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.066978 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Acrylates Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.69E-006 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.512E-007 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.73 (KowWin est) Log Kaw used: -3.959 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 9.689 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.0737 Biowin2 (Non-Linear Model) : 0.9994 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.8409 (weeks ) Biowin4 (Primary Survey Model) : 3.9210 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.5461 Biowin6 (MITI Non-Linear Model): 0.5029 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.0057 Ready Biodegradability Prediction: YES Hydrocarbon Biodegradation (BioHCwin v1.01): Structure incompatible with current estimation method! Sorption to aerosols (25 Dec C)[AEROWIN v1.00]: Vapor pressure (liquid/subcooled): 0.000197 Pa (1.48E-006 mm Hg) Log Koa (Koawin est ): 9.689 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0152 Octanol/air (Koa) model: 0.0012 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.354 Mackay model : 0.549 Octanol/air (Koa) model: 0.0876 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 153.9725 E-12 cm3/molecule-sec Half-Life = 0.069 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.834 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 1064.699951 E-17 cm3/molecule-sec Half-Life = 0.001 Days (at 7E11 mol/cm3) Half-Life = 1.550 Min Fraction sorbed to airborne particulates (phi): 0.452 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.604E+004 Log Koc: 4.205 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 = 3.710 (BCF = 5133) log Kow used: 5.73 (estimated) Volatilization from Water: Henry LC: 2.69E-006 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 379 hours (15.79 days) Half-Life from Model Lake : 4280 hours (178.3 days) Removal In Wastewater Treatment: Total removal: 90.58 percent Total biodegradation: 0.76 percent Total sludge adsorption: 89.81 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 0.00149 0.0254 1000 Water 9.98 360 1000 Soil 42.2 720 1000 Sediment 47.9 3.24e+003 0 Persistence Time: 822 hr
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