Try beta.chemspider
1-Isopropyl-2,4,5-trimethylbenzene
Cc1cc(c(cc1C)C(C)C)C
InChI=1S/C12H18/c1-8(2)12-7-10(4)9(3)6-11(12)5/h6-8H,1-5H3
POOXAYBPGIHSME-UHFFFAOYSA-N
CSID:59673, http://www.chemspider.com/Chemical-Structure.59673.html (accessed 11:32, 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) = 5.09 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 218.26 (Adapted Stein & Brown method) Melting Pt (deg C): 7.30 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.125 (Mean VP of Antoine & Grain methods) MP (exp database): 21 deg C BP (exp database): 221 deg C Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 3.001 log Kow used: 5.09 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 3.1121 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.41E-002 atm-m3/mole Group Method: 1.51E-002 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 8.894E-003 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.09 (KowWin est) Log Kaw used: -0.239 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 5.329 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8890 Biowin2 (Non-Linear Model) : 0.9531 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.5412 (weeks-months) Biowin4 (Primary Survey Model) : 3.3395 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3613 Biowin6 (MITI Non-Linear Model): 0.3327 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.7106 Ready Biodegradability Prediction: NO Hydrocarbon Biodegradation (BioHCwin v1.01): LOG BioHC Half-Life (days) : 1.0118 BioHC Half-Life (days) : 10.2762 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]: Vapor pressure (liquid/subcooled): 15.5 Pa (0.116 mm Hg) Log Koa (Koawin est ): 5.329 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.94E-007 Octanol/air (Koa) model: 5.24E-008 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 7.01E-006 Mackay model : 1.55E-005 Octanol/air (Koa) model: 4.19E-006 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 22.2854 E-12 cm3/molecule-sec Half-Life = 0.480 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 5.759 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 1.13E-005 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 3618 Log Koc: 3.558 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 = 3.220 (BCF = 1660) log Kow used: 5.09 (estimated) Volatilization from Water: Henry LC: 0.0151 atm-m3/mole (estimated by Group SAR Method) Half-Life from Model River: 1.349 hours Half-Life from Model Lake : 121.5 hours (5.064 days) Removal In Wastewater Treatment: Total removal: 92.54 percent Total biodegradation: 0.36 percent Total sludge adsorption: 61.06 percent Total to Air: 31.12 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.734 11.5 1000 Water 7.24 900 1000 Soil 71.9 1.8e+003 1000 Sediment 20.1 8.1e+003 0 Persistence Time: 1.06e+003 hr
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