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CAS Number: 71786-60-2
SMILES : CCCCCCCCCCCCN(CCO)(CCO)
CHEM : Ethanol, 2,2'-iminobis-, N-C12-18-alkyl derivs.
MOL FOR: C16 H35 N1 O2
MOL WT : 273.46
------------------------------ 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) = 3.90
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 386.19 (Adapted Stein & Brown method)
Melting Pt (deg C): 131.43 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 1.76E-008 (Modified Grain method)
VP (Pa, 25 deg C) : 2.35E-006 (Modified Grain method)
Subcooled liquid VP: 2.05E-007 mm Hg (25 deg C, Mod-Grain method)
: 2.73E-005 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 83.13
log Kow used: 3.90 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 299.47 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Aliphatic Amines
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 1.94E-009 atm-m3/mole (1.97E-004 Pa-m3/mole)
Group Method: 9.30E-013 atm-m3/mole (9.42E-008 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: 7.618E-011 atm-m3/mole (7.719E-006 Pa-m3/mole)
VP: 1.76E-008 mm Hg (source: MPBPVP)
WS: 83.1 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 3.90 (KowWin est)
Log Kaw used: -7.101 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 11.001
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.8380
Biowin2 (Non-Linear Model) : 0.7275
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.9583 (weeks )
Biowin4 (Primary Survey Model) : 3.6932 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.8777
Biowin6 (MITI Non-Linear Model): 0.9056
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.0193
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): 2.73E-005 Pa (2.05E-007 mm Hg)
Log Koa (Koawin est ): 11.001
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 0.11
Octanol/air (Koa) model: 0.0246
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.799
Mackay model : 0.898
Octanol/air (Koa) model: 0.663
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 120.4074 E-12 cm3/molecule-sec
Half-Life = 0.089 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 1.066 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
0.848 (Junge-Pankow, Mackay avg)
0.663 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 157.7 L/kg (MCI method)
Log Koc: 2.198 (MCI method)
Koc : 156.3 L/kg (Kow method)
Log Koc: 2.194 (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 = 2.240 (BCF = 173.8 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -1.3038 days (HL = 0.04968 days)
Log BCF Arnot-Gobas method (upper trophic) = 1.329 (BCF = 21.34)
Log BAF Arnot-Gobas method (upper trophic) = 1.329 (BAF = 21.34)
log Kow used: 3.90 (estimated)
Volatilization from Water:
Henry LC: 1.94E-009 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 4.991E+005 hours (2.079E+004 days)
Half-Life from Model Lake : 5.445E+006 hours (2.269E+005 days)
Removal In Wastewater Treatment:
Total removal: 25.72 percent
Total biodegradation: 0.29 percent
Total sludge adsorption: 25.43 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 0.0975 2.13 1000
Water 22.1 360 1000
Soil 77.7 720 1000
Sediment 0.176 3.24e+003 0
Persistence Time: 581 hr