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CAS Number: 7173-62-8
SMILES : N(CCCCCCCCC=CCCCCCCCC)CCCN
CHEM : 1,3-Propanediamine, N-9-octadecenyl-, (Z)-
MOL FOR: C21 H44 N2
MOL WT : 324.60
------------------------------ 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) = 7.47
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 402.06 (Adapted Stein & Brown method)
Melting Pt (deg C): 142.10 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 4.85E-007 (Modified Grain method)
VP (Pa, 25 deg C) : 6.47E-005 (Modified Grain method)
Subcooled liquid VP: 7.41E-006 mm Hg (25 deg C, Mod-Grain method)
: 0.000988 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 0.03723
log Kow used: 7.47 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 0.13965 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Aliphatic Amines
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 3.28E-007 atm-m3/mole (3.32E-002 Pa-m3/mole)
Group Method: 4.99E-008 atm-m3/mole (5.06E-003 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: 5.564E-006 atm-m3/mole (5.638E-001 Pa-m3/mole)
VP: 4.85E-007 mm Hg (source: MPBPVP)
WS: 0.0372 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 7.47 (KowWin est)
Log Kaw used: -4.873 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 12.343
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 1.0091
Biowin2 (Non-Linear Model) : 0.9215
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.8291 (weeks )
Biowin4 (Primary Survey Model) : 3.7351 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.7153
Biowin6 (MITI Non-Linear Model): 0.5970
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 1.1141
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): 0.000988 Pa (7.41E-006 mm Hg)
Log Koa (Koawin est ): 12.343
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 0.00304
Octanol/air (Koa) model: 0.541
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.0988
Mackay model : 0.195
Octanol/air (Koa) model: 0.977
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 193.0224 E-12 cm3/molecule-sec [Cis-isomer]
OVERALL OH Rate Constant = 200.6224 E-12 cm3/molecule-sec [Trans-isomer]
Half-Life = 0.665 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
Half-Life = 0.640 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
Ozone Reaction:
OVERALL Ozone Rate Constant = 13.000000 E-17 cm3/molecule-sec [Cis-]
OVERALL Ozone Rate Constant = 20.000000 E-17 cm3/molecule-sec [Trans-]
Half-Life = 2.116 Hrs (at 7E11 mol/cm3) [Cis-isomer]
Half-Life = 1.375 Hrs (at 7E11 mol/cm3) [Trans-isomer]
Reaction With Nitrate Radicals May Be Important!
Fraction sorbed to airborne particulates (phi):
0.147 (Junge-Pankow, Mackay avg)
0.977 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 8.163E+005 L/kg (MCI method)
Log Koc: 5.912 (MCI method)
Koc : 9.809E+004 L/kg (Kow method)
Log Koc: 4.992 (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 = 3.296 (BCF = 1977 L/kg wet-wt)
Log Biotransformation Half-life (HL) = 1.6529 days (HL = 44.97 days)
Log BCF Arnot-Gobas method (upper trophic) = 3.273 (BCF = 1876)
Log BAF Arnot-Gobas method (upper trophic) = 5.981 (BAF = 9.576e+005)
log Kow used: 7.47 (estimated)
Volatilization from Water:
Henry LC: 4.99E-008 atm-m3/mole (estimated by Group SAR Method)
Half-Life from Model River: 2.114E+004 hours (880.9 days)
Half-Life from Model Lake : 2.308E+005 hours (9616 days)
Removal In Wastewater Treatment:
Total removal: 93.97 percent
Total biodegradation: 0.78 percent
Total sludge adsorption: 93.19 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 0.0395 0.817 1000
Water 8.1 360 1000
Soil 39 720 1000
Sediment 52.8 3.24e+003 0
Persistence Time: 930 hr