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CAS Number: 109-76-2

SMILES : NCCCN

CHEM : 1,3-Propanediamine

MOL FOR: C3 H10 N2

MOL WT : 74.13

------------------------------ 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) = -1.13

Log Kow (Exper. database match) = -1.43

Exper. Ref: HANSCH,C ET AL. (1995)

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

Boiling Pt (deg C): 126.88 (Adapted Stein & Brown method)

Melting Pt (deg C): -11.32 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 6.41 (Mean VP of Antoine & Grain methods)

VP (Pa, 25 deg C) : 855 (Mean VP of Antoine & Grain methods)

BP (exp database): 139.8 deg C

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

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

log Kow used: -1.43 (expkow database)

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 : 1.37E-009 atm-m3/mole (1.39E-004 Pa-m3/mole)

Group Method: 2.50E-010 atm-m3/mole (2.54E-005 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: 6.252E-007 atm-m3/mole (6.335E-002 Pa-m3/mole)

VP: 6.41 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: -1.43 (exp database)

Log Kaw used: -7.252 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 5.822

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 1.0199

Biowin2 (Non-Linear Model) : 0.9849

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 3.0842 (weeks )

Biowin4 (Primary Survey Model) : 3.8274 (days )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 0.7064

Biowin6 (MITI Non-Linear Model): 0.7512

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): 1.2686

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): 787 Pa (5.9 mm Hg)

Log Koa (Koawin est ): 5.822

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

Mackay model : 3.81E-009

Octanol/air (Koa) model: 1.63E-007

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 1.38E-007

Mackay model : 3.05E-007

Octanol/air (Koa) model: 1.3E-005

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

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 64.7811 E-12 cm3/molecule-sec

Half-Life = 0.165 Days (12-hr day; 1.5E6 OH/cm3)

Half-Life = 1.981 Hrs

Ozone Reaction:

No Ozone Reaction Estimation

Fraction sorbed to airborne particulates (phi):

2.21E-007 (Junge-Pankow, Mackay avg)

1.3E-005 (Koa method)

Note: the sorbed fraction may be resistant to atmospheric oxidation

Soil Adsorption Coefficient (KOCWIN v2.00):

Koc : 27.09 L/kg (MCI method)

Log Koc: 1.433 (MCI method)

Koc : 1.232 L/kg (Kow method)

Log Koc: 0.091 (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) = -1.2806 days (HL = 0.05241 days)

Log BCF Arnot-Gobas method (upper trophic) = -0.048 (BCF = 0.8957)

Log BAF Arnot-Gobas method (upper trophic) = -0.048 (BAF = 0.8957)

log Kow used: -1.43 (expkow database)

Volatilization from Water:

Henry LC: 2.5E-010 atm-m3/mole (estimated by Group SAR Method)

Half-Life from Model River: 2.016E+006 hours (8.402E+004 days)

Half-Life from Model Lake : 2.2E+007 hours (9.165E+005 days)

Removal In Wastewater Treatment:

Total removal: 1.85 percent

Total biodegradation: 0.09 percent

Total sludge adsorption: 1.75 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 0.00489 3.96 1000

Water 25 360 1000

Soil 74.9 720 1000

Sediment 0.0741 3.24e+003 0

Persistence Time: 684 hr

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