Log Octanol-Water Partition Coef (SRC):
Log Kow (KOWWIN v1.67 estimate) = 4.33
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
Boiling Pt (deg C): 272.04 (Adapted Stein & Brown method)
Melting Pt (deg C): 42.23 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.00373 (Modified Grain method)
MP (exp database): 27 deg C
BP (exp database): 287 deg C
Subcooled liquid VP: 0.00388 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): 1.648
log Kow used: 4.33 (estimated)
no-melting pt equation used
Water Sol (Exper. database match) = 19 mg/L (27 deg C)
Exper. Ref: SUZUKI,T (1991)
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 3.3923 mg/L
Wat Sol (Exper. database match) = 19.00
Exper. Ref: SUZUKI,T (1991)
ECOSAR Class Program (ECOSAR v0.99h):
Class(es) found:
Neutral Organics
Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
Bond Method : 2.89E-004 atm-m3/mole
Group Method: 5.35E-004 atm-m3/mole
Henrys LC [VP/WSol estimate using EPI values]: 9.825E-004 atm-m3/mole
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 4.33 (KowWin est)
Log Kaw used: -1.928 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 6.258
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : -0.9268
Biowin2 (Non-Linear Model) : 0.0000
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.3802 (weeks-months)
Biowin4 (Primary Survey Model) : 3.1176 (weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : -1.0045
Biowin6 (MITI Non-Linear Model): 0.0000
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.4544
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): 0.517 Pa (0.00388 mm Hg)
Log Koa (Koawin est ): 6.258
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 5.8E-006
Octanol/air (Koa) model: 4.45E-007
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.000209
Mackay model : 0.000464
Octanol/air (Koa) model: 3.56E-005
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 0.4247 E-12 cm3/molecule-sec
Half-Life = 25.187 Days (12-hr day; 1.5E6 OH/cm3)
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi): 0.000337 (Junge,Mackay)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (PCKOCWIN v1.66):
Koc : 443.1
Log Koc: 2.646
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 = 2.632 (BCF = 428.6)
log Kow used: 4.33 (estimated)
Volatilization from Water:
Henry LC: 0.000535 atm-m3/mole (estimated by Group SAR Method)
Half-Life from Model River: 3.841 hours
Half-Life from Model Lake : 194.2 hours (8.092 days)
Removal In Wastewater Treatment:
Total removal: 54.27 percent
Total biodegradation: 0.40 percent
Total sludge adsorption: 43.70 percent
Total to Air: 10.17 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 4.32 605 1000
Water 9.39 900 1000
Soil 81.5 1.8e+003 1000
Sediment 4.77 8.1e+003 0
Persistence Time: 1.03e+003 hr