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CAS Number: 124-20-9


CHEM : 1,4-Butanediamine, N-(3-aminopropyl)-

MOL FOR: C7 H19 N3

MOL WT : 145.25

------------------------------ EPI SUMMARY (v4.11) --------------------------

Physical Property Inputs:

Log Kow (octanol-water): ------

Boiling Point (deg C) : ------

Melting Point (deg C) : ------

Vapor Pressure (mm Hg) : ------

Water Solubility (mg/L): ------

Henry LC (atm-m3/mole) : ------

Log Octanol-Water Partition Coef (SRC):

Log Kow (KOWWIN v1.68 estimate) = -0.66

Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):

Boiling Pt (deg C): 246.27 (Adapted Stein & Brown method)

Melting Pt (deg C): 51.27 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 9.45E-005 (Modified Grain method)

VP (Pa, 25 deg C) : 0.0126 (Modified Grain method)

MP (exp database): 257-259 deg C

BP (exp database): 129 @ 14 mm Hg deg C

Subcooled liquid VP: 0.0322 mm Hg (25 deg C, Mod-Grain method)

: 4.29 Pa (25 deg C, Mod-Grain method)

Water Solubility Estimate from Log Kow (WSKOW v1.42):

Water Solubility at 25 deg C (mg/L): 1e+006

log Kow used: -0.66 (estimated)

no-melting pt equation used

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 1e+006 mg/L

ECOSAR Class Program (ECOSAR v1.11):

Class(es) found:

Aliphatic Amines

Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:

Bond Method : 7.26E-013 atm-m3/mole (7.35E-008 Pa-m3/mole)

Group Method: 3.08E-014 atm-m3/mole (3.12E-009 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: 1.806E-011 atm-m3/mole (1.830E-006 Pa-m3/mole)

VP: 9.45E-005 mm Hg (source: MPBPVP)

WS: 1E+006 mg/L (source: WSKOWWIN)

Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:

Log Kow used: -0.66 (KowWin est)

Log Kaw used: -10.528 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 9.868

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 1.1399

Biowin2 (Non-Linear Model) : 0.9863

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 2.9515 (weeks )

Biowin4 (Primary Survey Model) : 3.7680 (days )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 0.7258

Biowin6 (MITI Non-Linear Model): 0.6190

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): 1.5499

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): 4.29 Pa (0.0322 mm Hg)

Log Koa (Koawin est ): 9.868

Kp (particle/gas partition coef. (m3/ug)):

Mackay model : 6.99E-007

Octanol/air (Koa) model: 0.00181

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 2.52E-005

Mackay model : 5.59E-005

Octanol/air (Koa) model: 0.127

Atmospheric Oxidation (25 deg C) [AopWin v1.92]:

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 151.9753 E-12 cm3/molecule-sec

Half-Life = 0.070 Days (12-hr day; 1.5E6 OH/cm3)

Half-Life = 0.845 Hrs

Ozone Reaction:

No Ozone Reaction Estimation

Fraction sorbed to airborne particulates (phi):

4.06E-005 (Junge-Pankow, Mackay avg)

0.127 (Koa method)

Note: the sorbed fraction may be resistant to atmospheric oxidation

Soil Adsorption Coefficient (KOCWIN v2.00):

Koc : 204.5 L/kg (MCI method)

Log Koc: 2.311 (MCI method)

Koc : 2.971 L/kg (Kow method)

Log Koc: 0.473 (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 v3.01):

Log BCF from regression-based method = 0.500 (BCF = 3.162 L/kg wet-wt)

Log Biotransformation Half-life (HL) = -0.7226 days (HL = 0.1894 days)

Log BCF Arnot-Gobas method (upper trophic) = -0.039 (BCF = 0.9137)

Log BAF Arnot-Gobas method (upper trophic) = -0.039 (BAF = 0.9137)

log Kow used: -0.66 (estimated)

Volatilization from Water:

Henry LC: 3.08E-014 atm-m3/mole (estimated by Group SAR Method)

Half-Life from Model River: 2.291E+010 hours (9.546E+008 days)

Half-Life from Model Lake : 2.499E+011 hours (1.041E+010 days)

Removal In Wastewater Treatment:

Total removal: 1.85 percent

Total biodegradation: 0.09 percent

Total sludge adsorption: 1.76 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 5.53e-007 1.69 1000

Water 17.8 360 1000

Soil 82.1 720 1000

Sediment 0.172 3.24e+003 0

Persistence Time: 764 hr

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