2,3,5-Trimethylphenol C9H12O 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) = 3.15

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 229.63 (Adapted Stein & Brown method)
 Melting Pt (deg C): 40.68 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 0.00712 (Modified Grain method)
 MP (exp database): 93.5 deg C
 BP (exp database): 230.5 deg C
 VP (exp database): 3.80E-03 mm Hg at 25 deg C
 Subcooled liquid VP: 0.0181 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): 667.6
 log Kow used: 3.15 (estimated)
 no-melting pt equation used
 Water Sol (Exper. database match) = 762 mg/L (25 deg C)
 Exper. Ref: SHIU,WY ET AL. (1994)

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 1761.3 mg/L
 Wat Sol (Exper. database match) = 762.00
 Exper. Ref: SHIU,WY ET AL. (1994)

 ECOSAR Class Program (ECOSAR v0.99h):
 Class(es) found:
 Phenols

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 7.53E-007 atm-m3/mole
 Group Method: 8.10E-007 atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]: 1.911E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 3.15 (KowWin est)
 Log Kaw used: -4.512 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 7.662
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 0.9625
 Biowin2 (Non-Linear Model) : 0.9762
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 2.7300 (weeks-months)
 Biowin4 (Primary Survey Model) : 3.4853 (days-weeks )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.5120
 Biowin6 (MITI Non-Linear Model): 0.5607
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): -0.3894
 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): 2.41 Pa (0.0181 mm Hg)
 Log Koa (Koawin est ): 7.662
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 1.24E-006 
 Octanol/air (Koa) model: 1.13E-005 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 4.49E-005 
 Mackay model : 9.94E-005 
 Octanol/air (Koa) model: 0.000901 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 200.5480 E-12 cm3/molecule-sec
 Half-Life = 0.053 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 0.640 Hrs
 Ozone Reaction:
 No Ozone Reaction Estimation
 Reaction With Nitrate Radicals May Be Important!
 Fraction sorbed to airborne particulates (phi): 7.22E-005 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 1186
 Log Koc: 3.074 

 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 = 1.729 (BCF = 53.59)
 log Kow used: 3.15 (estimated)

 Volatilization from Water:
 Henry LC: 8.1E-007 atm-m3/mole (estimated by Group SAR Method)
 Half-Life from Model River: 844.8 hours (35.2 days)
 Half-Life from Model Lake : 9313 hours (388.1 days)

 Removal In Wastewater Treatment:
 Total removal: 7.23 percent
 Total biodegradation: 0.14 percent
 Total sludge adsorption: 7.05 percent
 Total to Air: 0.04 percent
 (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
 Mass Amount Half-Life Emissions
 (percent) (hr) (kg/hr)
 Air 0.0592 1.28 1000 
 Water 19 900 1000 
 Soil 80.3 1.8e+003 1000 
 Sediment 0.608 8.1e+003 0 
 Persistence Time: 1.03e+003 hr