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CAS Num: 035448-31-8
SMILES : N(=CCC(C)C)CCC(C)C
CHEM : 1-Butanamine, 3-methyl-N-(3-methylbutylidene)-
MOL FOR: C10 H21 N1
MOL WT : 155.29
------------------------------ 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) = 3.77
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.43):
Boiling Pt (deg C): 169.76 (Adapted Stein & Brown method)
Melting Pt (deg C): -58.89 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 1.58 (Mean VP of Antoine & Grain methods)
VP (Pa, 25 deg C) : 211 (Mean VP of Antoine & Grain methods)
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 42.96
log Kow used: 3.77 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 9.0917 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Schiff Bases
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 4.68E-002 atm-m3/mole (4.74E+003 Pa-m3/mole)
Group Method: Incomplete
For Henry LC Comparison Purposes:
User-Entered Henry LC: not entered
Henrys LC [via VP/WSol estimate using User-Entered or Estimated values]:
HLC: 7.515E-003 atm-m3/mole (7.614E+002 Pa-m3/mole)
VP: 1.58 mm Hg (source: MPBPVP)
WS: 43 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 3.77 (KowWin est)
Log Kaw used: 0.282 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 3.488
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.6736
Biowin2 (Non-Linear Model) : 0.6908
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.8560 (weeks )
Biowin4 (Primary Survey Model) : 3.6237 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.2480
Biowin6 (MITI Non-Linear Model): 0.2910
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.0982
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): 192 Pa (1.44 mm Hg)
Log Koa (Koawin est ): 3.488
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 1.56E-008
Octanol/air (Koa) model: 7.55E-010
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 5.64E-007
Mackay model : 1.25E-006
Octanol/air (Koa) model: 6.04E-008
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 11.8026 E-12 cm3/molecule-sec
Half-Life = 0.906 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 10.875 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
9.07E-007 (Junge-Pankow, Mackay avg)
6.04E-008 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 1870 L/kg (MCI method)
Log Koc: 3.272 (MCI method)
Koc : 1869 L/kg (Kow method)
Log Koc: 3.272 (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 = 2.158 (BCF = 143.7 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.2959 days (HL = 0.506 days)
Log BCF Arnot-Gobas method (upper trophic) = 2.203 (BCF = 159.5)
Log BAF Arnot-Gobas method (upper trophic) = 2.203 (BAF = 159.5)
log Kow used: 3.77 (estimated)
Volatilization from Water:
Henry LC: 0.0468 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 1.287 hours
Half-Life from Model Lake : 118.5 hours (4.939 days)
Removal In Wastewater Treatment (recommended maximum 95%):
Total removal: 95.25 percent
Total biodegradation: 0.06 percent
Total sludge adsorption: 12.04 percent
Total to Air: 83.15 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 12.2 21.7 1000
Water 41.6 360 1000
Soil 43.7 720 1000
Sediment 2.56 3.24e+003 0
Persistence Time: 148 hr