LMO C10H16O 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) = 3.43
 Log Kow (Exper. database match) = 3.20
 Exper. Ref: Griffin,S et al. (1999)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 175.99 (Adapted Stein & Brown method)
 Melting Pt (deg C): -9.37 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 1.59 (Mean VP of Antoine & Grain methods)
 BP (exp database): 113.5 @ 50 mm Hg deg C
 VP (exp database): 6.23E-01 mm Hg at 25 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
 Water Solubility at 25 deg C (mg/L): 137.2
 log Kow used: 3.20 (expkow database)
 no-melting pt equation used

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 392.12 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 4.50E-004 atm-m3/mole
 Group Method: Incomplete
 Henrys LC [VP/WSol estimate using EPI values]: 2.321E-003 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 3.20 (exp database)
 Log Kaw used: -1.735 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 4.935
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 0.1438
 Biowin2 (Non-Linear Model) : 0.0133
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 2.6420 (weeks-months)
 Biowin4 (Primary Survey Model) : 3.4649 (days-weeks )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.4256
 Biowin6 (MITI Non-Linear Model): 0.2629
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): -0.3427
 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): 83.1 Pa (0.623 mm Hg)
 Log Koa (Koawin est ): 4.935
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 3.61E-008 
 Octanol/air (Koa) model: 2.11E-008 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 1.3E-006 
 Mackay model : 2.89E-006 
 Octanol/air (Koa) model: 1.69E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 62.8129 E-12 cm3/molecule-sec
 Half-Life = 0.170 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 2.043 Hrs
 Ozone Reaction:
 OVERALL Ozone Rate Constant = 1.200000 E-17 cm3/molecule-sec
 Half-Life = 0.955 Days (at 7E11 mol/cm3)
 Half-Life = 22.920 Hrs
 Fraction sorbed to airborne particulates (phi): 2.1E-006 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 120.2
 Log Koc: 2.080 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
 Total Ka (acid-catalyzed) at 25 deg C : 5.742E+000 L/mol-sec
 Ka Half-Life at pH 7: 13.970 days 

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
 Log BCF from regression-based method = 1.764 (BCF = 58.08)
 log Kow used: 3.20 (expkow database)

 Volatilization from Water:
 Henry LC: 0.00045 atm-m3/mole (estimated by Bond SAR Method)
 Half-Life from Model River: 2.864 hours
 Half-Life from Model Lake : 134.7 hours (5.613 days)

 Removal In Wastewater Treatment:
 Total removal: 22.77 percent
 Total biodegradation: 0.12 percent
 Total sludge adsorption: 7.00 percent
 Total to Air: 15.64 percent
 (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
 Mass Amount Half-Life Emissions
 (percent) (hr) (kg/hr)
 Air 0.364 3.47 1000 
 Water 13.5 900 1000 
 Soil 85.6 1.8e+003 1000 
 Sediment 0.485 8.1e+003 0 
 Persistence Time: 750 hr