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CAS Number: 2372-82-9
SMILES : NCCCN(CCCCCCCCCCCC)CCCN
CHEM :
MOL FOR: C18 H41 N3
MOL WT : 299.55
------------------------------ 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) = 4.46
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 384.02 (Adapted Stein & Brown method)
Melting Pt (deg C): 137.54 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 1.49E-006 (Modified Grain method)
VP (Pa, 25 deg C) : 0.000199 (Modified Grain method)
Subcooled liquid VP: 2.03E-005 mm Hg (25 deg C, Mod-Grain method)
: 0.0027 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 19.42
log Kow used: 4.46 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 148.12 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Aliphatic Amines
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 2.71E-011 atm-m3/mole (2.75E-006 Pa-m3/mole)
Group Method: 5.87E-012 atm-m3/mole (5.95E-007 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: 3.024E-008 atm-m3/mole (3.064E-003 Pa-m3/mole)
VP: 1.49E-006 mm Hg (source: MPBPVP)
WS: 19.4 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 4.46 (KowWin est)
Log Kaw used: -8.955 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 13.415
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.8158
Biowin2 (Non-Linear Model) : 0.6447
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.6296 (weeks-months)
Biowin4 (Primary Survey Model) : 3.4832 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.6432
Biowin6 (MITI Non-Linear Model): 0.4477
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.1603
Ready Biodegradability Prediction: NO
Hydrocarbon Biodegradation (BioHCwin v1.01):
Structure incompatible with current estimation method!
Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
Vapor pressure (liquid/subcooled): 0.00271 Pa (2.03E-005 mm Hg)
Log Koa (Koawin est ): 13.415
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 0.00111
Octanol/air (Koa) model: 6.38
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.0385
Mackay model : 0.0814
Octanol/air (Koa) model: 0.998
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 178.2798 E-12 cm3/molecule-sec
Half-Life = 0.060 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 0.720 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
0.06 (Junge-Pankow, Mackay avg)
0.998 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 8.503E+004 L/kg (MCI method)
Log Koc: 4.930 (MCI method)
Koc : 1919 L/kg (Kow method)
Log Koc: 3.283 (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 = 1.237 (BCF = 17.28 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.2125 days (HL = 0.613 days)
Log BCF Arnot-Gobas method (upper trophic) = 2.378 (BCF = 238.8)
Log BAF Arnot-Gobas method (upper trophic) = 2.378 (BAF = 239)
log Kow used: 4.46 (estimated)
Volatilization from Water:
Henry LC: 5.87E-012 atm-m3/mole (estimated by Group SAR Method)
Half-Life from Model River: 1.726E+008 hours (7.193E+006 days)
Half-Life from Model Lake : 1.883E+009 hours (7.847E+007 days)
Removal In Wastewater Treatment:
Total removal: 53.91 percent
Total biodegradation: 0.51 percent
Total sludge adsorption: 53.40 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 3.29e-005 1.44 1000
Water 6.44 900 1000
Soil 64.7 1.8e+003 1000
Sediment 28.9 8.1e+003 0
Persistence Time: 2.54e+003 hr