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CAS Num: 000100-37-8
SMILES : OCCN(CC)CC
CHEM : Ethanol, 2-(diethylamino)-
MOL FOR: C6 H15 N1 O1
MOL WT : 117.19
------------------------------ EPI SUMMARY (v4.00) --------------------------
Physical Property Inputs:
Water Solubility (mg/L): ------
Vapor Pressure (mm Hg) : ------
Henry LC (atm-m3/mole) : ------
Log Kow (octanol-water): ------
Boiling Point (deg C) : ------
Melting Point (deg C) : ------
Log Octanol-Water Partition Coef (SRC):
Log Kow (KOWWIN v1.67 estimate) = 0.05
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.43):
Boiling Pt (deg C): 179.75 (Adapted Stein & Brown method)
Melting Pt (deg C): -15.60 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.648 (Mean VP of Antoine & Grain methods)
VP (Pa, 25 deg C) : 86.3 (Mean VP of Antoine & Grain methods)
BP (exp database): 163 deg C
VP (exp database): 1.40E+00 mm Hg (1.87E+002 Pa) at 25 deg C
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 9.539e+005
log Kow used: 0.05 (estimated)
no-melting pt equation used
Water Sol (Exper. database match) = 1e+006 mg/L (25 deg C)
Exper. Ref: KIRK-OTHMER; 4th ed, 2:3 (1992)
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 1e+006 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Aliphatic Amines
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 3.12E-009 atm-m3/mole (3.17E-004 Pa-m3/mole)
Group Method: 2.56E-009 atm-m3/mole (2.60E-004 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: 1.047E-007 atm-m3/mole (1.061E-002 Pa-m3/mole)
VP: 0.648 mm Hg (source: MPBPVP)
WS: 9.54E+005 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 0.05 (KowWin est)
Log Kaw used: -6.894 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 6.944
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.6452
Biowin2 (Non-Linear Model) : 0.5596
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.8454 (weeks )
Biowin4 (Primary Survey Model) : 3.5201 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.6383
Biowin6 (MITI Non-Linear Model): 0.7434
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.1612
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): 187 Pa (1.4 mm Hg)
Log Koa (Koawin est ): 6.944
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 1.61E-008
Octanol/air (Koa) model: 2.16E-006
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 5.8E-007
Mackay model : 1.29E-006
Octanol/air (Koa) model: 0.000173
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 98.5519 E-12 cm3/molecule-sec
Half-Life = 0.109 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 1.302 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
9.33E-007 (Junge-Pankow, Mackay avg)
0.000173 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 4.453 L/kg (MCI method)
Log Koc: 0.649 (MCI method)
Koc : 2.992 L/kg (Kow method)
Log Koc: 0.476 (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 v3.00):
Log BCF from regression-based method = 0.500 (BCF = 3.162 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -2.0806 days (HL = 0.008305 days)
Log BCF Arnot-Gobas method (upper trophic) = -0.035 (BCF = 0.9225)
Log BAF Arnot-Gobas method (upper trophic) = -0.035 (BAF = 0.9225)
log Kow used: 0.05 (estimated)
Volatilization from Water:
Henry LC: 2.56E-009 atm-m3/mole (estimated by Group SAR Method)
Half-Life from Model River: 2.476E+005 hours (1.032E+004 days)
Half-Life from Model Lake : 2.701E+006 hours (1.125E+005 days)
Removal In Wastewater Treatment:
Total removal: 1.85 percent
Total biodegradation: 0.09 percent
Total sludge adsorption: 1.76 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 0.0487 2.6 1000
Water 35.5 360 1000
Soil 64.3 720 1000
Sediment 0.0717 3.24e+003 0
Persistence Time: 558 hr