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CAS Number: 61790-33-8
SMILES : CCCCCCCCC=CCCCCCCCCN
CHEM : Amines, tallow alkyl
MOL FOR: C18 H37 N1
MOL WT : 267.50
------------------------------ 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) = 7.50
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 345.55 (Adapted Stein & Brown method)
Melting Pt (deg C): 92.87 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 6.73E-007 (Modified Grain method)
VP (Pa, 25 deg C) : 8.98E-005 (Modified Grain method)
MP (exp database): 246 deg C
Subcooled liquid VP: 0.000168 mm Hg (25 deg C, Mod-Grain method)
: 0.0224 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 0.07639
log Kow used: 7.50 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 0.034387 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Aliphatic Amines
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 8.23E-004 atm-m3/mole (8.34E+001 Pa-m3/mole)
Group Method: 5.73E-004 atm-m3/mole (5.81E+001 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: 3.101E-006 atm-m3/mole (3.142E-001 Pa-m3/mole)
VP: 6.73E-007 mm Hg (source: MPBPVP)
WS: 0.0764 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 7.50 (KowWin est)
Log Kaw used: -1.473 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 8.973
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.8825
Biowin2 (Non-Linear Model) : 0.8969
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.9308 (weeks )
Biowin4 (Primary Survey Model) : 3.7741 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.7036
Biowin6 (MITI Non-Linear Model): 0.7384
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.8589
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): 0.0224 Pa (0.000168 mm Hg)
Log Koa (Koawin est ): 8.973
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 0.000134
Octanol/air (Koa) model: 0.000231
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.00481
Mackay model : 0.0106
Octanol/air (Koa) model: 0.0181
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 107.2413 E-12 cm3/molecule-sec [Cis-isomer]
OVERALL OH Rate Constant = 114.8413 E-12 cm3/molecule-sec [Trans-isomer]
Half-Life = 1.197 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
Half-Life = 1.118 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):
0.00771 (Junge-Pankow, Mackay avg)
0.0181 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 1.971E+005 L/kg (MCI method)
Log Koc: 5.295 (MCI method)
Koc : 1.127E+005 L/kg (Kow method)
Log Koc: 5.052 (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 = 3.285 (BCF = 1927 L/kg wet-wt)
Log Biotransformation Half-life (HL) = 1.3270 days (HL = 21.23 days)
Log BCF Arnot-Gobas method (upper trophic) = 2.999 (BCF = 996.7)
Log BAF Arnot-Gobas method (upper trophic) = 5.326 (BAF = 2.118e+005)
log Kow used: 7.50 (estimated)
Volatilization from Water:
Henry LC: 0.000573 atm-m3/mole (estimated by Group SAR Method)
Half-Life from Model River: 3.34 hours
Half-Life from Model Lake : 173.6 hours (7.232 days)
Removal In Wastewater Treatment:
Total removal: 93.98 percent
Total biodegradation: 0.78 percent
Total sludge adsorption: 93.18 percent
Total to Air: 0.02 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.101 1.12 1000
Water 13.8 360 1000
Soil 58.1 720 1000
Sediment 28 3.24e+003 0
Persistence Time: 603 hr