Try beta.chemspider
sec-Butylbenzene
CCC(C)c1ccccc1
InChI=1S/C10H14/c1-3-9(2)10-7-5-4-6-8-10/h4-9H,3H2,1-2H3
ZJMWRROPUADPEA-UHFFFAOYSA-N
CSID:8356, http://www.chemspider.com/Chemical-Structure.8356.html (accessed 12:07, Apr 24, 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) = 3.94 Log Kow (Exper. database match) = 4.57 Exper. Ref: Sherblom,PM & Eganhouse,RP (1988) Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 178.35 (Adapted Stein & Brown method) Melting Pt (deg C): -34.40 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.32 (Mean VP of Antoine & Grain methods) MP (exp database): -82.7 deg C BP (exp database): 173.5 deg C VP (exp database): 1.75E+00 mm Hg at 25 deg C Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 11.06 log Kow used: 4.57 (expkow database) no-melting pt equation used Water Sol (Exper. database match) = 17.6 mg/L (25 deg C) Exper. Ref: YALKOWSKY,SH & DANNENFELSER,RM (1992) Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 28.164 mg/L Wat Sol (Exper. database match) = 17.60 Exper. Ref: YALKOWSKY,SH & DANNENFELSER,RM (1992) ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.39E-002 atm-m3/mole Group Method: 1.73E-002 atm-m3/mole Exper Database: 1.76E-02 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 2.108E-002 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.57 (exp database) Log Kaw used: -0.143 (exp database) Log Koa (KOAWIN v1.10 estimate): 4.713 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8664 Biowin2 (Non-Linear Model) : 0.9701 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.8497 (weeks ) Biowin4 (Primary Survey Model) : 3.5904 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3944 Biowin6 (MITI Non-Linear Model): 0.4956 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.3626 Ready Biodegradability Prediction: NO Hydrocarbon Biodegradation (BioHCwin v1.01): LOG BioHC Half-Life (days) : 1.0934 BioHC Half-Life (days) : 12.4007 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]: Vapor pressure (liquid/subcooled): 233 Pa (1.75 mm Hg) Log Koa (Koawin est ): 4.713 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.29E-008 Octanol/air (Koa) model: 1.27E-008 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 4.64E-007 Mackay model : 1.03E-006 Octanol/air (Koa) model: 1.01E-006 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 8.4955 E-12 cm3/molecule-sec Half-Life = 1.259 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 15.108 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 7.46E-007 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1579 Log Koc: 3.198 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 = 2.819 (BCF = 659) log Kow used: 4.57 (expkow database) Volatilization from Water: Henry LC: 0.0176 atm-m3/mole (Henry experimental database) Half-Life from Model River: 1.221 hours Half-Life from Model Lake : 110.5 hours (4.603 days) Removal In Wastewater Treatment: Total removal: 91.55 percent Total biodegradation: 0.20 percent Total sludge adsorption: 40.59 percent Total to Air: 50.76 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 4.15 30.2 1000 Water 15.6 360 1000 Soil 73.2 720 1000 Sediment 6.98 3.24e+003 0 Persistence Time: 393 hr
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