SMILES : NCC(CC)C
CHEM : 1-Butanamine, 2-methyl-
CAS NUM: 000096-15-1
MOL FOR: C5 H13 N1
MOL WT : 87.17
------------------------------ EPI SUMMARY (v3.20) --------------------------
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) = 1.25
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
Boiling Pt (deg C): 97.33 (Adapted Stein & Brown method)
Melting Pt (deg C): -57.81 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 42 (Mean VP of Antoine & Grain methods)
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 1.097e+005
log Kow used: 1.25 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 81296 mg/L
ECOSAR Class Program (ECOSAR v0.99h):
Class(es) found:
Aliphatic Amines
Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
Bond Method : 2.35E-005 atm-m3/mole
Group Method: 2.94E-005 atm-m3/mole
Henrys LC [VP/WSol estimate using EPI values]: 4.391E-005 atm-m3/mole
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 1.25 (KowWin est)
Log Kaw used: -3.017 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 4.267
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.8599
Biowin2 (Non-Linear Model) : 0.9469
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 3.0310 (weeks )
Biowin4 (Primary Survey Model) : 3.7653 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.5351
Biowin6 (MITI Non-Linear Model): 0.6278
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.7404
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): 5.33E+003 Pa (40 mm Hg)
Log Koa (Koawin est ): 4.267
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 5.62E-010
Octanol/air (Koa) model: 4.54E-009
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 2.03E-008
Mackay model : 4.5E-008
Octanol/air (Koa) model: 3.63E-007
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 36.1024 E-12 cm3/molecule-sec
Half-Life = 0.296 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 3.555 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi): 3.27E-008 (Junge,Mackay)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (PCKOCWIN v1.66):
Koc : 98.28
Log Koc: 1.992
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 = 0.264 (BCF = 1.838)
log Kow used: 1.25 (estimated)
Volatilization from Water:
Henry LC: 2.94E-005 atm-m3/mole (estimated by Group SAR Method)
Half-Life from Model River: 30.62 hours (1.276 days)
Half-Life from Model Lake : 291.5 hours (12.15 days)
Removal In Wastewater Treatment:
Total removal: 3.48 percent
Total biodegradation: 0.09 percent
Total sludge adsorption: 1.80 percent
Total to Air: 1.59 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 1.26 7.11 1000
Water 42.1 360 1000
Soil 56.5 720 1000
Sediment 0.09 3.24e+003 0
Persistence Time: 320 hr