Tetraphene
c1ccc2c(c1)ccc3c2cc4ccccc4c3
InChI=1S/C18H12/c1-2-7-15-12-18-16(11-14(15)6-1)10-9-13-5-3-4-8-17(13)18/h1-12H
DXBHBZVCASKNBY-UHFFFAOYSA-N
CSID:5739, http://www.chemspider.com/Chemical-Structure.5739.html (accessed 11:28, Dec 6, 2023)
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) = 5.52 Log Kow (Exper. database match) = 5.76 Exper. Ref: Wang,L et al. (1986) Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 399.19 (Adapted Stein & Brown method) Melting Pt (deg C): 135.96 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.72E-007 (Modified Grain method) MP (exp database): 84 deg C BP (exp database): 437.6 deg C VP (exp database): 2.10E-07 mm Hg at 25 deg C Subcooled liquid VP: 8.05E-007 mm Hg (25 deg C, exp database VP ) Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 0.02907 log Kow used: 5.76 (expkow database) no-melting pt equation used Water Sol (Exper. database match) = 0.0094 mg/L (25 deg C) Exper. Ref: MAY,WE ET AL. (1978) Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.021758 mg/L Wat Sol (Exper. database match) = 0.01 Exper. Ref: MAY,WE ET AL. (1978) ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 5.01E-006 atm-m3/mole Group Method: 1.77E-006 atm-m3/mole Exper Database: 1.20E-05 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 2.811E-006 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.76 (exp database) Log Kaw used: -3.309 (exp database) Log Koa (KOAWIN v1.10 estimate): 9.069 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.0184 Biowin2 (Non-Linear Model) : 0.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.8953 (months ) Biowin4 (Primary Survey Model) : 2.8161 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1316 Biowin6 (MITI Non-Linear Model): 0.0677 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.3091 Ready Biodegradability Prediction: NO Hydrocarbon Biodegradation (BioHCwin v1.01): LOG BioHC Half-Life (days) : 2.5363 BioHC Half-Life (days) : 343.7614 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]: Vapor pressure (liquid/subcooled): 0.000107 Pa (8.05E-007 mm Hg) Log Koa (Koawin est ): 9.069 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.028 Octanol/air (Koa) model: 0.000288 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.502 Mackay model : 0.691 Octanol/air (Koa) model: 0.0225 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 50.0000 E-12 cm3/molecule-sec Half-Life = 0.214 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 2.567 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.597 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 2.313E+005 Log Koc: 5.364 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 = 3.735 (BCF = 5435) log Kow used: 5.76 (expkow database) Volatilization from Water: Henry LC: 1.2E-005 atm-m3/mole (Henry experimental database) Half-Life from Model River: 75.26 hours (3.136 days) Half-Life from Model Lake : 947.7 hours (39.49 days) Removal In Wastewater Treatment: Total removal: 90.81 percent Total biodegradation: 0.76 percent Total sludge adsorption: 90.02 percent Total to Air: 0.02 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.0676 5.13 1000 Water 3.89 1.44e+003 1000 Soil 42.9 2.88e+003 1000 Sediment 53.2 1.3e+004 0 Persistence Time: 3.36e+003 hr
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