Log Octanol-Water Partition Coef (SRC):
Log Kow (KOWWIN v1.67 estimate) = 1.56
Log Kow (Exper. database match) = 1.56
Exper. Ref: Hansch,C et al. (1995)
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
Boiling Pt (deg C): 229.84 (Adapted Stein & Brown method)
Melting Pt (deg C): 9.35 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.0651 (Mean VP of Antoine & Grain methods)
MP (exp database): -23.8 deg C
BP (exp database): 233.5 deg C
VP (exp database): 8.94E-02 mm Hg at 25 deg C
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 2598
log Kow used: 1.56 (expkow database)
no-melting pt equation used
Water Sol (Exper. database match) = 100 mg/L (25 deg C)
Exper. Ref: CHEM INSPECT TEST INST (1992)
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 2333.6 mg/L
Wat Sol (Exper. database match) = 100.00
Exper. Ref: CHEM INSPECT TEST INST (1992)
ECOSAR Class Program (ECOSAR v0.99h):
Class(es) found:
Neutral Organics
Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
Bond Method : 2.47E-006 atm-m3/mole
Group Method: Incomplete
Henrys LC [VP/WSol estimate using EPI values]: 3.863E-006 atm-m3/mole
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 1.56 (exp database)
Log Kaw used: -3.996 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 5.556
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 1.1269
Biowin2 (Non-Linear Model) : 0.9996
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.8799 (weeks )
Biowin4 (Primary Survey Model) : 3.6184 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.4207
Biowin6 (MITI Non-Linear Model): 0.4635
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.5698
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): 11.9 Pa (0.0894 mm Hg)
Log Koa (Koawin est ): 5.556
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 2.52E-007
Octanol/air (Koa) model: 8.83E-008
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 9.09E-006
Mackay model : 2.01E-005
Octanol/air (Koa) model: 7.06E-006
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 2.0681 E-12 cm3/molecule-sec
Half-Life = 5.172 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 62.064 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi): 1.46E-005 (Junge,Mackay)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (PCKOCWIN v1.66):
Koc : 181
Log Koc: 2.258
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 = 0.501 (BCF = 3.171)
log Kow used: 1.56 (expkow database)
Volatilization from Water:
Henry LC: 2.47E-006 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 257.7 hours (10.74 days)
Half-Life from Model Lake : 2902 hours (120.9 days)
Removal In Wastewater Treatment:
Total removal: 2.13 percent
Total biodegradation: 0.09 percent
Total sludge adsorption: 1.90 percent
Total to Air: 0.14 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 5.01 124 1000
Water 35.7 360 1000
Soil 59.2 720 1000
Sediment 0.0877 3.24e+003 0
Persistence Time: 418 hr