Trimesic acid C9H6O6 structure – Flashcards

Predicted data is generated using the ACD/Labs Percepta Platform – PhysChem Module

Predicted data is generated using the US Environmental Protection Agency’s EPISuite™

 
 Log Octanol-Water Partition Coef (SRC):
 Log Kow (KOWWIN v1.67 estimate) = 1.64

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 433.80 (Adapted Stein & Brown method)
 Melting Pt (deg C): 181.68 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 2.88E-008 (Modified Grain method)
 MP (exp database): > 300 deg C
 Subcooled liquid VP: 1.24E-006 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): 1551
 log Kow used: 1.64 (estimated)
 no-melting pt equation used
 Water Sol (Exper. database match) = 2.63e+004 mg/L (23 deg C)
 Exper. Ref: YALKOWSKY,SH & DANNENFELSER,RM (1992)

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 1302.2 mg/L
 Wat Sol (Exper. database match) = 26300.00
 Exper. Ref: YALKOWSKY,SH & DANNENFELSER,RM (1992)

 ECOSAR Class Program (ECOSAR v0.99h):
 Class(es) found:
 Neutral Organics-acid

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 4.39E-017 atm-m3/mole
 Group Method: 3.30E-018 atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]: 5.134E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 1.64 (KowWin est)
 Log Kaw used: -14.746 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 16.386
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 1.1781
 Biowin2 (Non-Linear Model) : 0.9993
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 2.9984 (weeks )
 Biowin4 (Primary Survey Model) : 3.5678 (days-weeks )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 1.2425
 Biowin6 (MITI Non-Linear Model): 0.9845
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): 1.3465
 Ready Biodegradability Prediction: YES

Hydrocarbon Biodegradation (BioHCwin v1.01):
 Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
 Vapor pressure (liquid/subcooled): 0.000165 Pa (1.24E-006 mm Hg)
 Log Koa (Koawin est ): 16.386
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 0.0181 
 Octanol/air (Koa) model: 5.97E+003 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 0.396 
 Mackay model : 0.592 
 Octanol/air (Koa) model: 1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 1.5996 E-12 cm3/molecule-sec
 Half-Life = 6.687 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 80.240 Hrs
 Ozone Reaction:
 No Ozone Reaction Estimation
 Fraction sorbed to airborne particulates (phi): 0.494 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 353.5
 Log Koc: 2.548 

 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 = 0.500 (BCF = 3.162)
 log Kow used: 1.64 (estimated)

 Volatilization from Water:
 Henry LC: 3.3E-018 atm-m3/mole (estimated by Group SAR Method)
 Half-Life from Model River: 2.572E+014 hours (1.072E+013 days)
 Half-Life from Model Lake : 2.806E+015 hours (1.169E+014 days)

 Removal In Wastewater Treatment:
 Total removal: 2.02 percent
 Total biodegradation: 0.09 percent
 Total sludge adsorption: 1.93 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 1.27e-010 160 1000 
 Water 27.3 360 1000 
 Soil 72.7 720 1000 
 Sediment 0.0704 3.24e+003 0 
 Persistence Time: 668 hr