Log Octanol-Water Partition Coef (SRC):
Log Kow (KOWWIN v1.67 estimate) = 2.17
Log Kow (Exper. database match) = 2.30
Exper. Ref: Hansch,C et al. (1995)
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
Boiling Pt (deg C): 362.63 (Adapted Stein & Brown method)
Melting Pt (deg C): 89.93 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 1.29E-005 (Modified Grain method)
MP (exp database): 98 deg C
VP (exp database): 1.91E-07 mm Hg at 25 deg C
Subcooled liquid VP: 1.01E-006 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): 1298
log Kow used: 2.30 (expkow database)
no-melting pt equation used
Water Sol (Exper. database match) = 1800 mg/L (22 deg C)
Exper. Ref: YALKOWSKY,SH & DANNENFELSER,RM (1992)
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 1007.9 mg/L
Wat Sol (Exper. database match) = 1800.00
Exper. Ref: YALKOWSKY,SH & DANNENFELSER,RM (1992)
ECOSAR Class Program (ECOSAR v0.99h):
Class(es) found:
Aliphatic Amines
Esters
Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
Bond Method : 3.28E-011 atm-m3/mole
Group Method: Incomplete
Exper Database: 4.24E-11 atm-m3/mole
Henrys LC [VP/WSol estimate using EPI values]: 3.967E-009 atm-m3/mole
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 2.30 (exp database)
Log Kaw used: -8.761 (exp database)
Log Koa (KOAWIN v1.10 estimate): 11.061
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.8743
Biowin2 (Non-Linear Model) : 0.9984
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.5764 (weeks-months)
Biowin4 (Primary Survey Model) : 3.5849 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.5631
Biowin6 (MITI Non-Linear Model): 0.2062
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.5154
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): 0.000135 Pa (1.01E-006 mm Hg)
Log Koa (Koawin est ): 11.061
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 0.0223
Octanol/air (Koa) model: 0.0282
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.446
Mackay model : 0.641
Octanol/air (Koa) model: 0.693
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 53.0261 E-12 cm3/molecule-sec
Half-Life = 0.202 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 2.421 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi): 0.543 (Junge,Mackay)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (PCKOCWIN v1.66):
Koc : 1889
Log Koc: 3.276
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
Total Kb for pH > 8 at 25 deg C : 4.020E-003 L/mol-sec
Kb Half-Life at pH 8: 5.463 years
Kb Half-Life at pH 7: 54.634 years
Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
Log BCF from regression-based method = 1.071 (BCF = 11.78)
log Kow used: 2.30 (expkow database)
Volatilization from Water:
Henry LC: 4.24E-011 atm-m3/mole (Henry experimental database)
Half-Life from Model River: 2.405E+007 hours (1.002E+006 days)
Half-Life from Model Lake : 2.624E+008 hours (1.093E+007 days)
Removal In Wastewater Treatment:
Total removal: 2.64 percent
Total biodegradation: 0.10 percent
Total sludge adsorption: 2.54 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 0.000375 4.84 1000
Water 18.3 900 1000
Soil 81.6 1.8e+003 1000
Sediment 0.107 8.1e+003 0
Persistence Time: 1.56e+003 hr