Log Octanol-Water Partition Coef (SRC):
Log Kow (KOWWIN v1.67 estimate) = -0.64
Log Kow (Exper. database match) = -0.57
Exper. Ref: Hansch,C et al. (1995)
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
Boiling Pt (deg C): 10.16 (Adapted Stein & Brown method)
Melting Pt (deg C): -98.30 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 2.3E+003 (Mean VP of Antoine & Grain methods)
MP (exp database): -93.4 deg C
BP (exp database): -6.3 deg C
VP (exp database): 2.65E+03 mm Hg at 25 deg C
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 1e+006
log Kow used: -0.57 (expkow database)
no-melting pt equation used
Water Sol (Exper. database match) = 1.08e+006 mg/L (25 deg C)
Exper. Ref: SCHWEIZER,AE ET AL. (1978)
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 1e+006 mg/L
Wat Sol (Exper. database match) = 1080000.00
Exper. Ref: SCHWEIZER,AE ET AL. (1978)
ECOSAR Class Program (ECOSAR v0.99h):
Class(es) found:
Aliphatic Amines
Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
Bond Method : 7.58E-006 atm-m3/mole
Group Method: 7.22E-006 atm-m3/mole
Exper Database: 1.11E-05 atm-m3/mole
Henrys LC [VP/WSol estimate using EPI values]: 3.106E-005 atm-m3/mole
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: -0.57 (exp database)
Log Kaw used: -3.343 (exp database)
Log Koa (KOAWIN v1.10 estimate): 2.773
Log Koa (experimental database): 1.900
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.8866
Biowin2 (Non-Linear Model) : 0.9753
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 3.1550 (weeks )
Biowin4 (Primary Survey Model) : 3.8462 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.6534
Biowin6 (MITI Non-Linear Model): 0.7964
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.9338
Ready Biodegradability Prediction: YES
Hydrocarbon Biodegradation (BioHCwin v1.01):
Structure incompatible with current estimation method!
Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
Vapor pressure (liquid/subcooled): 3.53E+005 Pa (2.65E+003 mm Hg)
Log Koa (Exp database): 1.900
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 8.49E-012
Octanol/air (Koa) model: 1.95E-011
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 3.07E-010
Mackay model : 6.79E-010
Octanol/air (Koa) model: 1.56E-009
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 22.2648 E-12 cm3/molecule-sec
Half-Life = 0.480 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 5.765 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi): 4.93E-010 (Junge,Mackay)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (PCKOCWIN v1.66):
Koc : 10.74
Log Koc: 1.031
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 = 0.500 (BCF = 3.162)
log Kow used: -0.57 (expkow database)
Volatilization from Water:
Henry LC: 1.11E-005 atm-m3/mole (Henry experimental database)
Half-Life from Model River: 29.96 hours (1.249 days)
Half-Life from Model Lake : 373.6 hours (15.57 days)
Removal In Wastewater Treatment:
Total removal: 2.46 percent
Total biodegradation: 0.09 percent
Total sludge adsorption: 1.75 percent
Total to Air: 0.62 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 1.78 11.7 1000
Water 48.3 360 1000
Soil 49.9 720 1000
Sediment 0.0885 3.24e+003 0
Persistence Time: 319 hr