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CAS Number: 71-44-3

SMILES : N(CCCCNCCCN)CCCN

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

MOL FOR: C10 H26 N4

MOL WT : 202.35

------------------------------ EPI SUMMARY (v4.10) --------------------------

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) = -0.68

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

Boiling Pt (deg C): 321.67 (Adapted Stein & Brown method)

Melting Pt (deg C): 105.91 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 5E-007 (Modified Grain method)

VP (Pa, 25 deg C) : 6.66E-005 (Modified Grain method)

MP (exp database): 301.5 deg C

Subcooled liquid VP: 0.000613 mm Hg (25 deg C, Mod-Grain method)

: 0.0817 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: -0.68 (estimated)

no-melting pt equation used

Water Sol Estimate from Fragments:

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

ECOSAR Class Program (ECOSAR v1.00):

Class(es) found:

Aliphatic Amines

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

Bond Method : 2.89E-016 atm-m3/mole (2.93E-011 Pa-m3/mole)

Group Method: 2.68E-018 atm-m3/mole (2.72E-013 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: 1.331E-013 atm-m3/mole (1.349E-008 Pa-m3/mole)

VP: 5E-007 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: -0.68 (KowWin est)

Log Kaw used: -13.928 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 13.248

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 1.2665

Biowin2 (Non-Linear Model) : 0.9898

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 2.8498 (weeks )

Biowin4 (Primary Survey Model) : 3.7289 (days-weeks )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 0.7375

Biowin6 (MITI Non-Linear Model): 0.4603

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): 1.8051

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): 0.0817 Pa (0.000613 mm Hg)

Log Koa (Koawin est ): 13.248

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

Mackay model : 3.67E-005

Octanol/air (Koa) model: 4.35

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 0.00132

Mackay model : 0.00293

Octanol/air (Koa) model: 0.997

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

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 237.7563 E-12 cm3/molecule-sec

Half-Life = 0.045 Days (12-hr day; 1.5E6 OH/cm3)

Half-Life = 0.540 Hrs

Ozone Reaction:

No Ozone Reaction Estimation

Fraction sorbed to airborne particulates (phi):

0.00213 (Junge-Pankow, Mackay avg)

0.997 (Koa method)

Note: the sorbed fraction may be resistant to atmospheric oxidation

Soil Adsorption Coefficient (KOCWIN v2.00):

Koc : 846.8 L/kg (MCI method)

Log Koc: 2.928 (MCI method)

Koc : 2.62 L/kg (Kow method)

Log Koc: 0.418 (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) = -0.3967 days (HL = 0.4011 days)

Log BCF Arnot-Gobas method (upper trophic) = -0.039 (BCF = 0.9139)

Log BAF Arnot-Gobas method (upper trophic) = -0.039 (BAF = 0.9139)

log Kow used: -0.68 (estimated)

Volatilization from Water:

Henry LC: 2.68E-018 atm-m3/mole (estimated by Group SAR Method)

Half-Life from Model River: 3.108E+014 hours (1.295E+013 days)

Half-Life from Model Lake : 3.39E+015 hours (1.413E+014 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 6.01e-011 1.08 1000

Water 16.3 360 1000

Soil 83.2 720 1000

Sediment 0.501 3.24e+003 0

Persistence Time: 781 hr

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