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2-Chloro-3-[(4-vinylbenzyl)oxy]-7,8,9,10-tetrahydro-6H-benzo[c]chromen-6-one
C=Cc1ccc(cc1)COc2cc3c(cc2Cl)c4c(c(=O)o3)CCCC4
InChI=1S/C22H19ClO3/c1-2-14-7-9-15(10-8-14)13-25-21-12-20-18(11-19(21)23)16-5-3-4-6-17(16)22(24)26-20/h2,7-12H,1,3-6,13H2
QLQCCDSLWFDGSI-UHFFFAOYSA-N
CSID:1285273, http://www.chemspider.com/Chemical-Structure.1285273.html (accessed 15:14, Apr 26, 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) = 6.47 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 497.80 (Adapted Stein & Brown method) Melting Pt (deg C): 207.67 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.61E-010 (Modified Grain method) Subcooled liquid VP: 3.12E-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): 0.01459 log Kow used: 6.47 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.0025803 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Acrylates Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.41E-008 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.194E-008 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 6.47 (KowWin est) Log Kaw used: -6.006 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 12.476 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6966 Biowin2 (Non-Linear Model) : 0.8920 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.2640 (weeks-months) Biowin4 (Primary Survey Model) : 3.4592 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2570 Biowin6 (MITI Non-Linear Model): 0.0528 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.4969 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): 4.16E-006 Pa (3.12E-008 mm Hg) Log Koa (Koawin est ): 12.476 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.721 Octanol/air (Koa) model: 0.735 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.963 Mackay model : 0.983 Octanol/air (Koa) model: 0.983 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 157.7641 E-12 cm3/molecule-sec Half-Life = 0.068 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.814 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 1066.799927 E-17 cm3/molecule-sec Half-Life = 0.001 Days (at 7E11 mol/cm3) Half-Life = 1.547 Min Fraction sorbed to airborne particulates (phi): 0.973 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.665E+005 Log Koc: 5.222 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 = 4.282 (BCF = 1.915e+004) log Kow used: 6.47 (estimated) Volatilization from Water: Henry LC: 2.41E-008 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 4.653E+004 hours (1939 days) Half-Life from Model Lake : 5.078E+005 hours (2.116E+004 days) Removal In Wastewater Treatment: Total removal: 93.39 percent Total biodegradation: 0.78 percent Total sludge adsorption: 92.62 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 0.000433 0.0254 1000 Water 2.73 900 1000 Soil 30.8 1.8e+003 1000 Sediment 66.5 8.1e+003 0 Persistence Time: 2.82e+003 hr
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