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CAS Number: 17670-95-0

SMILES : OC(=O)CN(CCNCCCCCCCC)CCNCCCCCCCC

CHEM :

MOL FOR: C22 H47 N3 O2

MOL WT : 385.64

------------------------------ 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) = 3.12

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

Boiling Pt (deg C): 631.65 (Adapted Stein & Brown method)

Melting Pt (deg C): 326.17 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 4.31E-015 (Modified Grain method)

VP (Pa, 25 deg C) : 5.75E-013 (Modified Grain method)

Subcooled liquid VP: 1.09E-011 mm Hg (25 deg C, Mod-Grain method)

: 1.46E-009 Pa (25 deg C, Mod-Grain method)

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

Water Solubility at 25 deg C (mg/L): 0.0697

log Kow used: 3.12 (estimated)

no-melting pt equation used

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 3.6158 mg/L

ECOSAR Class Program (ECOSAR v1.11):

Class(es) found:

Aliphatic Amines-acid

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

Bond Method : 2.57E-014 atm-m3/mole (2.61E-009 Pa-m3/mole)

Group Method: Incomplete

For Henry LC Comparison Purposes:

User-Entered Henry LC: not entered

Henrys LC [via VP/WSol estimate using User-Entered or Estimated values]:

HLC: 3.138E-014 atm-m3/mole (3.179E-009 Pa-m3/mole)

VP: 4.31E-015 mm Hg (source: MPBPVP)

WS: 0.0697 mg/L (source: WSKOWWIN)

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

Log Kow used: 3.12 (KowWin est)

Log Kaw used: -11.979 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 15.099

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 0.9559

Biowin2 (Non-Linear Model) : 0.8653

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 3.1023 (weeks )

Biowin4 (Primary Survey Model) : 4.0136 (days )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 0.6675

Biowin6 (MITI Non-Linear Model): 0.3358

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): 0.0018

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): 1.45E-009 Pa (1.09E-011 mm Hg)

Log Koa (Koawin est ): 15.099

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

Mackay model : 2.06E+003

Octanol/air (Koa) model: 308

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 1

Mackay model : 1

Octanol/air (Koa) model: 1

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

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 279.9015 E-12 cm3/molecule-sec

Half-Life = 0.038 Days (12-hr day; 1.5E6 OH/cm3)

Half-Life = 27.514 Min

Ozone Reaction:

No Ozone Reaction Estimation

Fraction sorbed to airborne particulates (phi):

1 (Junge-Pankow, Mackay avg)

1 (Koa method)

Note: the sorbed fraction may be resistant to atmospheric oxidation

Soil Adsorption Coefficient (KOCWIN v2.00):

Koc : 2.333E+004 L/kg (MCI method)

Log Koc: 4.368 (MCI method)

Koc : 53.58 L/kg (Kow method)

Log Koc: 1.729 (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) = -0.1393 days (HL = 0.7256 days)

Log BCF Arnot-Gobas method (upper trophic) = 1.977 (BCF = 94.8)

Log BAF Arnot-Gobas method (upper trophic) = 1.977 (BAF = 94.8)

log Kow used: 3.12 (estimated)

Volatilization from Water:

Henry LC: 2.57E-014 atm-m3/mole (estimated by Bond SAR Method)

Half-Life from Model River: 4.474E+010 hours (1.864E+009 days)

Half-Life from Model Lake : 4.88E+011 hours (2.034E+010 days)

Removal In Wastewater Treatment:

Total removal: 6.85 percent

Total biodegradation: 0.13 percent

Total sludge adsorption: 6.72 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 0.0416 0.917 1000

Water 17.2 360 1000

Soil 71.1 720 1000

Sediment 11.6 3.24e+003 0

Persistence Time: 652 hr

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