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CAS Number: 1733-93-3
SMILES : OCCN(CCO)CCOCCCCCCCCCCCC
CHEM :
MOL FOR: C18 H39 N1 O3
MOL WT : 317.52
------------------------------ 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) = 3.63
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 421.45 (Adapted Stein & Brown method)
Melting Pt (deg C): 153.55 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 8.38E-010 (Modified Grain method)
VP (Pa, 25 deg C) : 1.12E-007 (Modified Grain method)
Subcooled liquid VP: 1.72E-008 mm Hg (25 deg C, Mod-Grain method)
: 2.29E-006 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 79.11
log Kow used: 3.63 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 551.8 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Aliphatic Amines
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 3.02E-011 atm-m3/mole (3.06E-006 Pa-m3/mole)
Group Method: 1.99E-015 atm-m3/mole (2.01E-010 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: 4.426E-012 atm-m3/mole (4.484E-007 Pa-m3/mole)
VP: 8.38E-010 mm Hg (source: MPBPVP)
WS: 79.1 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 3.63 (KowWin est)
Log Kaw used: -8.908 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 12.538
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.4697
Biowin2 (Non-Linear Model) : 0.0442
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.8523 (weeks )
Biowin4 (Primary Survey Model) : 3.6199 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.8469
Biowin6 (MITI Non-Linear Model): 0.8509
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.1860
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): 2.29E-006 Pa (1.72E-008 mm Hg)
Log Koa (Koawin est ): 12.538
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 1.31
Octanol/air (Koa) model: 0.847
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.979
Mackay model : 0.991
Octanol/air (Koa) model: 0.985
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 156.7485 E-12 cm3/molecule-sec
Half-Life = 0.068 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 0.819 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
0.985 (Junge-Pankow, Mackay avg)
0.985 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 128.3 L/kg (MCI method)
Log Koc: 2.108 (MCI method)
Koc : 89.97 L/kg (Kow method)
Log Koc: 1.954 (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 = 2.059 (BCF = 114.5 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -1.4759 days (HL = 0.03342 days)
Log BCF Arnot-Gobas method (upper trophic) = 1.159 (BCF = 14.43)
Log BAF Arnot-Gobas method (upper trophic) = 1.159 (BAF = 14.43)
log Kow used: 3.63 (estimated)
Volatilization from Water:
Henry LC: 3.02E-011 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 3.455E+007 hours (1.439E+006 days)
Half-Life from Model Lake : 3.769E+008 hours (1.57E+007 days)
Removal In Wastewater Treatment:
Total removal: 16.34 percent
Total biodegradation: 0.21 percent
Total sludge adsorption: 16.13 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 0.0265 1.64 1000
Water 20 360 1000
Soil 79.8 720 1000
Sediment 0.139 3.24e+003 0
Persistence Time: 681 hr