Log Octanol-Water Partition Coef (SRC):
Log Kow (KOWWIN v1.67 estimate) = 1.27
Log Kow (Exper. database match) = 1.13
Exper. Ref: Hansch,C et al. (1995)
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
Boiling Pt (deg C): -49.21 (Adapted Stein & Brown method)
Melting Pt (deg C): -150.85 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 3.14E+004 (Mean VP of Antoine & Grain methods)
MP (exp database): -169 deg C
BP (exp database): -103.7 deg C
VP (exp database): 5.21E+04 mm Hg at 25 deg C
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 3449
log Kow used: 1.13 (expkow database)
no-melting pt equation used
Water Sol (Exper. database match) = 131 mg/L (25 deg C)
Exper. Ref: MCAULIFFE,C (1966)
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 770.94 mg/L
Wat Sol (Exper. database match) = 131.00
Exper. Ref: MCAULIFFE,C (1966)
ECOSAR Class Program (ECOSAR v0.99h):
Class(es) found:
Neutral Organics
Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
Bond Method : 9.78E-002 atm-m3/mole
Group Method: 1.62E-001 atm-m3/mole
Exper Database: 2.28E-01 atm-m3/mole
Henrys LC [VP/WSol estimate using EPI values]: 8.133E-003 atm-m3/mole
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 1.13 (exp database)
Log Kaw used: 0.969 (exp database)
Log Koa (KOAWIN v1.10 estimate): 0.161
Log Koa (experimental database): 0.280
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.7342
Biowin2 (Non-Linear Model) : 0.9315
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 3.1372 (weeks )
Biowin4 (Primary Survey Model) : 3.8073 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.6534
Biowin6 (MITI Non-Linear Model): 0.8617
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.5420
Ready Biodegradability Prediction: YES
Hydrocarbon Biodegradation (BioHCwin v1.01):
LOG BioHC Half-Life (days) : 0.4632
BioHC Half-Life (days) : 2.9054
Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
Vapor pressure (liquid/subcooled): 6.95E+006 Pa (5.21E+004 mm Hg)
Log Koa (Exp database): 0.280
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 4.32E-013
Octanol/air (Koa) model: 4.68E-013
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 1.56E-011
Mackay model : 3.45E-011
Octanol/air (Koa) model: 3.74E-011
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 8.5200 E-12 cm3/molecule-sec
Half-Life = 1.255 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 15.065 Hrs
Ozone Reaction:
OVERALL Ozone Rate Constant = 0.175000 E-17 cm3/molecule-sec
Half-Life = 6.549 Days (at 7E11 mol/cm3)
Fraction sorbed to airborne particulates (phi): 2.51E-011 (Junge,Mackay)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (PCKOCWIN v1.66):
Koc : 14.3
Log Koc: 1.155
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 = 0.170 (BCF = 1.479)
log Kow used: 1.13 (expkow database)
Volatilization from Water:
Henry LC: 0.228 atm-m3/mole (Henry experimental database)
Half-Life from Model River: 0.5418 hours (32.51 min)
Half-Life from Model Lake : 50.32 hours (2.097 days)
Removal In Wastewater Treatment (recommended maximum 95%):
Total removal: 98.88 percent
Total biodegradation: 0.02 percent
Total sludge adsorption: 0.30 percent
Total to Air: 98.57 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 26 25.3 1000
Water 72.9 360 1000
Soil 0.976 720 1000
Sediment 0.15 3.24e+003 0
Persistence Time: 84.3 hr