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CAS Num: 000102-82-9
SMILES : N(CCCC)(CCCC)CCCC
CHEM : 1-Butanamine, N,N-dibutyl-
MOL FOR: C12 H27 N1
MOL WT : 185.36
------------------------------ EPI SUMMARY (v4.00) --------------------------
Physical Property Inputs:
Water Solubility (mg/L): ------
Vapor Pressure (mm Hg) : ------
Henry LC (atm-m3/mole) : ------
Log Kow (octanol-water): ------
Boiling Point (deg C) : ------
Melting Point (deg C) : ------
Log Octanol-Water Partition Coef (SRC):
Log Kow (KOWWIN v1.67 estimate) = 4.46
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.43):
Boiling Pt (deg C): 224.38 (Adapted Stein & Brown method)
Melting Pt (deg C): 0.83 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.157 (Mean VP of Antoine & Grain methods)
VP (Pa, 25 deg C) : 20.9 (Mean VP of Antoine & Grain methods)
MP (exp database): -70 deg C
BP (exp database): 216.5 deg C
VP (exp database): 9.34E-02 mm Hg (1.25E+001 Pa) at 25 deg C
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 82.23
log Kow used: 4.46 (estimated)
no-melting pt equation used
Water Sol (Exper. database match) = 142 mg/L (25 deg C)
Exper. Ref: YALKOWSKY,SH & DANNENFELSER,RM (1992)
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 48.368 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Aliphatic Amines
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 4.68E-004 atm-m3/mole (4.74E+001 Pa-m3/mole)
Group Method: 1.77E-003 atm-m3/mole (1.80E+002 Pa-m3/mole)
Exper Database: 1.60E-04 atm-m3/mole (1.62E+001 Pa-m3/mole)
For Henry LC Comparison Purposes:
User-Entered Henry LC: not entered
Henrys LC [via VP/WSol estimate using User-Entered or Estimated values]:
HLC: 4.657E-004 atm-m3/mole (4.718E+001 Pa-m3/mole)
VP: 0.157 mm Hg (source: MPBPVP)
WS: 82.2 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 4.46 (KowWin est)
Log Kaw used: -2.184 (exp database)
Log Koa (KOAWIN v1.10 estimate): 6.644
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.7793
Biowin2 (Non-Linear Model) : 0.9755
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 3.4298 (days-weeks )
Biowin4 (Primary Survey Model) : 4.0995 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.5219
Biowin6 (MITI Non-Linear Model): 0.5643
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -1.1968
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): 12.5 Pa (0.0934 mm Hg)
Log Koa (Koawin est ): 6.644
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 2.41E-007
Octanol/air (Koa) model: 1.08E-006
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 8.7E-006
Mackay model : 1.93E-005
Octanol/air (Koa) model: 8.65E-005
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 106.2395 E-12 cm3/molecule-sec
Half-Life = 0.101 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 1.208 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
1.4E-005 (Junge-Pankow, Mackay avg)
8.65E-005 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 1861 L/kg (MCI method)
Log Koc: 3.270 (MCI method)
Koc : 2122 L/kg (Kow method)
Log Koc: 3.327 (Kow method)
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:
Rate constants can NOT be estimated for this structure!
Bioaccumulation Estimates (BCFBAF v3.00):
Log BCF from regression-based method = 1.234 (BCF = 17.16 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.3697 days (HL = 0.4269 days)
Log BCF Arnot-Gobas method (upper trophic) = 2.233 (BCF = 170.9)
Log BAF Arnot-Gobas method (upper trophic) = 2.233 (BAF = 170.9)
log Kow used: 4.46 (estimated)
Volatilization from Water:
Henry LC: 0.00016 atm-m3/mole (Henry experimental database)
Half-Life from Model River: 6.371 hours
Half-Life from Model Lake : 183.7 hours (7.653 days)
Removal In Wastewater Treatment:
Total removal: 56.07 percent
Total biodegradation: 0.49 percent
Total sludge adsorption: 52.33 percent
Total to Air: 3.25 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.507 2.42 1000
Water 23.8 208 1000
Soil 74.8 416 1000
Sediment 0.966 1.87e+003 0
Persistence Time: 264 hr