Log Octanol-Water Partition Coef (SRC):
Log Kow (KOWWIN v1.67 estimate) = 3.16
Log Kow (Exper. database match) = 3.25
Exper. Ref: Hansch,C et al. (1995)
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
Boiling Pt (deg C): 195.18 (Adapted Stein & Brown method)
Melting Pt (deg C): -15.50 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.641 (Mean VP of Antoine & Grain methods)
MP (exp database): -31.3 deg C
BP (exp database): 188.4 deg C
VP (exp database): 1.06E+00 mm Hg at 25 deg C
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 69.98
log Kow used: 3.25 (expkow database)
no-melting pt equation used
Water Sol (Exper. database match) = 340 mg/L (30 deg C)
Exper. Ref: CHIOU,CT ET AL. (1977)
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 85.649 mg/L
Wat Sol (Exper. database match) = 340.00
Exper. Ref: CHIOU,CT ET AL. (1977)
ECOSAR Class Program (ECOSAR v0.99h):
Class(es) found:
Neutral Organics
Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
Bond Method : 1.25E-003 atm-m3/mole
Group Method: 1.69E-003 atm-m3/mole
Exper Database: 1.25E-03 atm-m3/mole
Henrys LC [VP/WSol estimate using EPI values]: 2.459E-003 atm-m3/mole
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 3.25 (exp database)
Log Kaw used: -1.292 (exp database)
Log Koa (KOAWIN v1.10 estimate): 4.542
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.0199
Biowin2 (Non-Linear Model) : 0.0003
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.7254 (weeks-months)
Biowin4 (Primary Survey Model) : 3.4312 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : -0.2377
Biowin6 (MITI Non-Linear Model): 0.0000
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.5771
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): 141 Pa (1.06 mm Hg)
Log Koa (Koawin est ): 4.542
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 2.12E-008
Octanol/air (Koa) model: 8.55E-009
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 7.67E-007
Mackay model : 1.7E-006
Octanol/air (Koa) model: 6.84E-007
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 1.2856 E-12 cm3/molecule-sec
Half-Life = 8.320 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 99.839 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi): 1.23E-006 (Junge,Mackay)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (PCKOCWIN v1.66):
Koc : 268
Log Koc: 2.428
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 = 1.803 (BCF = 63.46)
log Kow used: 3.25 (expkow database)
Volatilization from Water:
Henry LC: 0.00125 atm-m3/mole (Henry experimental database)
Half-Life from Model River: 2.127 hours
Half-Life from Model Lake : 143 hours (5.957 days)
Removal In Wastewater Treatment:
Total removal: 38.65 percent
Total biodegradation: 0.11 percent
Total sludge adsorption: 6.93 percent
Total to Air: 31.62 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 8.02 233 1000
Water 14.2 900 1000
Soil 77.2 1.8e+003 1000
Sediment 0.571 8.1e+003 0
Persistence Time: 629 hr