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3,4-Dihydro-1(2H)-naphthalenone
c1ccc2c(c1)CCCC2=O
InChI=1S/C10H10O/c11-10-7-3-5-8-4-1-2-6-9(8)10/h1-2,4,6H,3,5,7H2
XHLHPRDBBAGVEG-UHFFFAOYSA-N
CSID:10273, http://www.chemspider.com/Chemical-Structure.10273.html (accessed 05:39, Jun 5, 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) = 2.60 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 254.16 (Adapted Stein & Brown method) Melting Pt (deg C): 44.93 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.0218 (Mean VP of Antoine & Grain methods) MP (exp database): 8 deg C BP (exp database): 115 @ 6 mm Hg deg C Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 474.9 log Kow used: 2.60 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 996.88 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 6.34E-006 atm-m3/mole Group Method: 2.08E-006 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 8.830E-006 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.60 (KowWin est) Log Kaw used: -3.586 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 6.186 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7394 Biowin2 (Non-Linear Model) : 0.7421 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.7788 (weeks ) Biowin4 (Primary Survey Model) : 3.5461 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.4116 Biowin6 (MITI Non-Linear Model): 0.4919 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.2993 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): 2.87 Pa (0.0215 mm Hg) Log Koa (Koawin est ): 6.186 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.05E-006 Octanol/air (Koa) model: 3.77E-007 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 3.78E-005 Mackay model : 8.37E-005 Octanol/air (Koa) model: 3.01E-005 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 10.9076 E-12 cm3/molecule-sec Half-Life = 0.981 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 11.767 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 6.08E-005 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 171.7 Log Koc: 2.235 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 = 0.462 (BCF = 2.895) log Kow used: 2.60 (estimated) Volatilization from Water: Henry LC: 2.08E-006 atm-m3/mole (estimated by Group SAR Method) Half-Life from Model River: 341.6 hours (14.23 days) Half-Life from Model Lake : 3828 hours (159.5 days) Removal In Wastewater Treatment: Total removal: 3.53 percent Total biodegradation: 0.10 percent Total sludge adsorption: 3.31 percent Total to Air: 0.12 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 1.79 23.5 1000 Water 26.3 360 1000 Soil 71.7 720 1000 Sediment 0.216 3.24e+003 0 Persistence Time: 462 hr
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