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CAS Number: 111-68-2

SMILES : NCCCCCCC

CHEM : 1-Heptanamine

MOL FOR: C7 H17 N1

MOL WT : 115.22

------------------------------ EPI SUMMARY (v4.00) --------------------------

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 v1.67 estimate) = 2.31

Log Kow (Exper. database match) = 2.57

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

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

Boiling Pt (deg C): 157.07 (Adapted Stein & Brown method)

Melting Pt (deg C): -21.60 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 3.03 (Mean VP of Antoine & Grain methods)

VP (Pa, 25 deg C) : 404 (Mean VP of Antoine & Grain methods)

MP (exp database): -18 deg C

BP (exp database): 156 deg C

VP (exp database): 2.74E+00 mm Hg (3.65E+002 Pa) at 25 deg C

Water Solubility Estimate from Log Kow (WSKOW v1.41):

Water Solubility at 25 deg C (mg/L): 6791

log Kow used: 2.57 (expkow database)

no-melting pt equation used

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 5407.1 mg/L

ECOSAR Class Program (ECOSAR v1.00):

Class(es) found:

Aliphatic Amines

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

Bond Method : 4.15E-005 atm-m3/mole (4.20E+000 Pa-m3/mole)

Group Method: 4.88E-005 atm-m3/mole (4.95E+000 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: 6.764E-005 atm-m3/mole (6.854E+000 Pa-m3/mole)

VP: 3.03 mm Hg (source: MPBPVP)

WS: 6.79E+003 mg/L (source: WSKOWWIN)

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

Log Kow used: 2.57 (exp database)

Log Kaw used: -2.770 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 5.340

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 0.9550

Biowin2 (Non-Linear Model) : 0.9870

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 3.2673 (days-weeks )

Biowin4 (Primary Survey Model) : 3.9939 (days )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 0.6996

Biowin6 (MITI Non-Linear Model): 0.8192

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): 0.7720

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): 365 Pa (2.74 mm Hg)

Log Koa (Koawin est ): 5.340

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

Mackay model : 8.21E-009

Octanol/air (Koa) model: 5.37E-008

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 2.97E-007

Mackay model : 6.57E-007

Octanol/air (Koa) model: 4.3E-006

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

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 38.6523 E-12 cm3/molecule-sec

Half-Life = 0.277 Days (12-hr day; 1.5E6 OH/cm3)

Half-Life = 3.321 Hrs

Ozone Reaction:

No Ozone Reaction Estimation

Fraction sorbed to airborne particulates (phi):

4.77E-007 (Junge-Pankow, Mackay avg)

4.3E-006 (Koa method)

Note: the sorbed fraction may be resistant to atmospheric oxidation

Soil Adsorption Coefficient (KOCWIN v2.00):

Koc : 267.6 L/kg (MCI method)

Log Koc: 2.428 (MCI method)

Koc : 211.3 L/kg (Kow method)

Log Koc: 2.325 (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 = 1.363 (BCF = 23.05 L/kg wet-wt)

Log Biotransformation Half-life (HL) = -0.2116 days (HL = 0.6144 days)

Log BCF Arnot-Gobas method (upper trophic) = 1.534 (BCF = 34.2)

Log BAF Arnot-Gobas method (upper trophic) = 1.534 (BAF = 34.2)

log Kow used: 2.57 (expkow database)

Volatilization from Water:

Henry LC: 4.88E-005 atm-m3/mole (estimated by Group SAR Method)

Half-Life from Model River: 13.97 hours

Half-Life from Model Lake : 242.4 hours (10.1 days)

Removal In Wastewater Treatment:

Total removal: 5.77 percent

Total biodegradation: 0.10 percent

Total sludge adsorption: 3.15 percent

Total to Air: 2.52 percent

(using 10000 hr Bio P,A,S)

Level III Fugacity Model:

Mass Amount Half-Life Emissions

(percent) (hr) (kg/hr)

Air 1.21 6.64 1000

Water 26.9 208 1000

Soil 71.7 416 1000

Sediment 0.253 1.87e+003 0

Persistence Time: 268 hr

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