Log Octanol-Water Partition Coef (SRC):
Log Kow (KOWWIN v1.67 estimate) = 2.22
Log Kow (Exper. database match) = 2.28
Exper. Ref: Duncan,JD et al. (1983)
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
Boiling Pt (deg C): 215.79 (Adapted Stein & Brown method)
Melting Pt (deg C): 2.86 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.248 (Mean VP of Antoine & Grain methods)
MP (exp database): < 25 deg C
BP (exp database): 207.5 deg C
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 8796
log Kow used: 2.28 (expkow database)
no-melting pt equation used
Water Sol (Exper. database match) = 1.2e+004 mg/L (25 deg C)
Exper. Ref: MERCK INDEX (1996)
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 4280 mg/L
Wat Sol (Exper. database match) = 12000.00
Exper. Ref: MERCK INDEX (1996)
ECOSAR Class Program (ECOSAR v0.99h):
Class(es) found:
Aliphatic Amines
Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
Bond Method : 2.37E-006 atm-m3/mole
Group Method: 6.29E-007 atm-m3/mole
Henrys LC [VP/WSol estimate using EPI values]: 5.537E-006 atm-m3/mole
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 2.28 (exp database)
Log Kaw used: -4.014 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 6.294
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 1.0131
Biowin2 (Non-Linear Model) : 0.9876
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.8410 (weeks )
Biowin4 (Primary Survey Model) : 3.6121 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.3830
Biowin6 (MITI Non-Linear Model): 0.3239
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.5399
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): 30.4 Pa (0.228 mm Hg)
Log Koa (Koawin est ): 6.294
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 9.87E-008
Octanol/air (Koa) model: 4.83E-007
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 3.56E-006
Mackay model : 7.89E-006
Octanol/air (Koa) model: 3.86E-005
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 82.1283 E-12 cm3/molecule-sec
Half-Life = 0.130 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 1.563 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi): 5.73E-006 (Junge,Mackay)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (PCKOCWIN v1.66):
Koc : 1644
Log Koc: 3.216
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 = 1.056 (BCF = 11.37)
log Kow used: 2.28 (expkow database)
Volatilization from Water:
Henry LC: 6.29E-007 atm-m3/mole (estimated by Group SAR Method)
Half-Life from Model River: 1138 hours (47.43 days)
Half-Life from Model Lake : 1.252E+004 hours (521.7 days)
Removal In Wastewater Treatment:
Total removal: 2.64 percent
Total biodegradation: 0.10 percent
Total sludge adsorption: 2.50 percent
Total to Air: 0.04 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.33 3.12 1000
Water 28.9 360 1000
Soil 70.6 720 1000
Sediment 0.145 3.24e+003 0
Persistence Time: 436 hr