Log Octanol-Water Partition Coef (SRC):
Log Kow (KOWWIN v1.67 estimate) = -3.60
Log Kow (Exper. database match) = -3.17
Exper. Ref: Hansch,C et al. (1995)
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
Boiling Pt (deg C): 398.88 (Adapted Stein & Brown method)
Melting Pt (deg C): 266.47 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 1.16E-007 (Modified Grain method)
MP (exp database): 203 dec deg C
Subcooled liquid VP: 8.85E-006 mm Hg (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 4.964e+005
log Kow used: -3.17 (expkow database)
no-melting pt equation used
Water Sol (Exper. database match) = 1.3e+006 mg/L (25 deg C)
Exper. Ref: YALKOWSKY,SH & DANNENFELSER,RM (1992)
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 1e+006 mg/L
Wat Sol (Exper. database match) = 1300000.00
Exper. Ref: YALKOWSKY,SH & DANNENFELSER,RM (1992)
ECOSAR Class Program (ECOSAR v0.99h):
Class(es) found:
Aliphatic Amines-acid
Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
Bond Method : 9.93E-011 atm-m3/mole
Group Method: 1.20E-011 atm-m3/mole
Henrys LC [VP/WSol estimate using EPI values]: 3.171E-014 atm-m3/mole
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: -3.17 (exp database)
Log Kaw used: -8.392 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 5.222
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.9250
Biowin2 (Non-Linear Model) : 0.9643
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 3.3603 (days-weeks )
Biowin4 (Primary Survey Model) : 4.1278 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.7681
Biowin6 (MITI Non-Linear Model): 0.8439
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 1.2781
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): 0.00118 Pa (8.85E-006 mm Hg)
Log Koa (Koawin est ): 5.222
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 0.00254
Octanol/air (Koa) model: 4.09E-008
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.0841
Mackay model : 0.169
Octanol/air (Koa) model: 3.27E-006
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 34.4787 E-12 cm3/molecule-sec
Half-Life = 0.310 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 3.723 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi): 0.127 (Junge,Mackay)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (PCKOCWIN v1.66):
Koc : 3.068
Log Koc: 0.487
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: -3.17 (expkow database)
Volatilization from Water:
Henry LC: 1.2E-011 atm-m3/mole (estimated by Group SAR Method)
Half-Life from Model River: 4.955E+007 hours (2.064E+006 days)
Half-Life from Model Lake : 5.405E+008 hours (2.252E+007 days)
Removal In Wastewater Treatment:
Total removal: 1.85 percent
Total biodegradation: 0.09 percent
Total sludge adsorption: 1.75 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 0.000436 7.44 1000
Water 34.5 208 1000
Soil 65.5 416 1000
Sediment 0.0596 1.87e+003 0
Persistence Time: 387 hr