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CAS Number: 68439-73-6
SMILES : CCCCCCCCCCCCCCCCNCCCNCCCCCCCCC=CCCCCCCCC
CHEM : Amines, N-(C14-18 and C16-18-unsatd. alkyl)trimethylenedi-
MOL FOR: C37 H76 N2
MOL WT : 549.03
------------------------------ 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) = 15.30
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 578.64 (Adapted Stein & Brown method)
Melting Pt (deg C): 246.13 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 1.06E-012 (Modified Grain method)
VP (Pa, 25 deg C) : 1.41E-010 (Modified Grain method)
Subcooled liquid VP: 2.65E-010 mm Hg (25 deg C, Mod-Grain method)
: 3.54E-008 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 2.995e-010
log Kow used: 15.30 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 5.4903e-007 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Aliphatic Amines
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 5.04E-005 atm-m3/mole (5.11E+000 Pa-m3/mole)
Group Method: 1.90E-005 atm-m3/mole (1.92E+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: 2.557E-003 atm-m3/mole (2.591E+002 Pa-m3/mole)
VP: 1.06E-012 mm Hg (source: MPBPVP)
WS: 3E-010 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 15.30 (KowWin est)
Log Kaw used: -2.686 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 17.986
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 1.0107
Biowin2 (Non-Linear Model) : 0.7539
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.6314 (weeks-months)
Biowin4 (Primary Survey Model) : 3.6803 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.7893
Biowin6 (MITI Non-Linear Model): 0.5929
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 1.1067
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): 3.53E-008 Pa (2.65E-010 mm Hg)
Log Koa (Koawin est ): 17.986
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 84.9
Octanol/air (Koa) model: 2.38E+005
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 = 265.3922 E-12 cm3/molecule-sec [Cis-isomer]
OVERALL OH Rate Constant = 272.9922 E-12 cm3/molecule-sec [Trans-isomer]
Half-Life = 29.018 Min (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
Half-Life = 28.210 Min (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 = 126.941 Min (at 7E11 mol/cm3) [Cis-isomer]
Half-Life = 82.512 Min (at 7E11 mol/cm3) [Trans-isomer]
Reaction With Nitrate Radicals May Be Important!
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 : 7.405E+009 L/kg (MCI method)
Log Koc: 9.870 (MCI method)
Koc : 1.999E+009 L/kg (Kow method)
Log Koc: 9.301 (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) = 4.1266 days (HL = 1.338e+004 days)
Log BCF Arnot-Gobas method (upper trophic) = -0.049 (BCF = 0.8934)
Log BAF Arnot-Gobas method (upper trophic) = 0.471 (BAF = 2.957)
log Kow used: 15.30 (estimated)
Volatilization from Water:
Henry LC: 1.9E-005 atm-m3/mole (estimated by Group SAR Method)
Half-Life from Model River: 74.59 hours (3.108 days)
Half-Life from Model Lake : 1010 hours (42.09 days)
Removal In Wastewater Treatment:
Total removal: 94.04 percent
Total biodegradation: 0.78 percent
Total sludge adsorption: 93.26 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 0.0285 0.664 1000
Water 17.5 900 1000
Soil 82.4 1.8e+003 1000
Sediment 0.0777 8.1e+003 0
Persistence Time: 1.08e+003 hr