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CAS Number: 6843-97-6
SMILES : O=C(O)CNCCNCCNCCCCCCCCCCCC
CHEM : Glycine, N- 2- 2-(dodecylamino)ethyl amino ethyl -
MOL FOR: C18 H39 N3 O2
MOL WT : 329.53
------------------------------ 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) = 1.43
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 595.65 (Adapted Stein & Brown method)
Melting Pt (deg C): 320.91 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 4.42E-014 (Modified Grain method)
VP (Pa, 25 deg C) : 5.89E-012 (Modified Grain method)
Subcooled liquid VP: 9.58E-011 mm Hg (25 deg C, Mod-Grain method)
: 1.28E-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): 4.188
log Kow used: 1.43 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 392.31 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Aliphatic Amines-acid
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 5.01E-015 atm-m3/mole (5.08E-010 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: 4.576E-015 atm-m3/mole (4.637E-010 Pa-m3/mole)
VP: 4.42E-014 mm Hg (source: MPBPVP)
WS: 4.19 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 1.43 (KowWin est)
Log Kaw used: -12.689 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 14.119
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 1.2333
Biowin2 (Non-Linear Model) : 0.9844
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 3.2072 (weeks )
Biowin4 (Primary Survey Model) : 4.1568 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.8039
Biowin6 (MITI Non-Linear Model): 0.5461
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 1.5733
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): 1.28E-008 Pa (9.58E-011 mm Hg)
Log Koa (Koawin est ): 14.119
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 235
Octanol/air (Koa) model: 32.3
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 = 263.4883 E-12 cm3/molecule-sec
Half-Life = 0.041 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 29.228 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 : 3746 L/kg (MCI method)
Log Koc: 3.574 (MCI method)
Koc : 6.546 L/kg (Kow method)
Log Koc: 0.816 (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) = 0.3248 days (HL = 2.112 days)
Log BCF Arnot-Gobas method (upper trophic) = 0.573 (BCF = 3.742)
Log BAF Arnot-Gobas method (upper trophic) = 0.573 (BAF = 3.742)
log Kow used: 1.43 (estimated)
Volatilization from Water:
Henry LC: 5.01E-015 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 2.121E+011 hours (8.839E+009 days)
Half-Life from Model Lake : 2.314E+012 hours (9.643E+010 days)
Removal In Wastewater Treatment:
Total removal: 1.95 percent
Total biodegradation: 0.09 percent
Total sludge adsorption: 1.86 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 0.00203 0.974 1000
Water 15.9 360 1000
Soil 82.3 720 1000
Sediment 1.86 3.24e+003 0
Persistence Time: 784 hr