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CAS Number: 77-91-8
SMILES : OCCN(C)(C)(C)OC(=O)CC(O)(C(=O)O)CC(=O)O
CHEM : Ethanaminium, 2-hydroxy-N,N,N-trimethyl-, salt with 2-hydroxy-1,2,3-p
ropanetricarboxylic acid (1:1)
MOL FOR: C11 H21 N1 O8
MOL WT : 295.29
------------------------------ EPI SUMMARY (v4.10) --------------------------
Henry LC (atm-m3/mole) : ------
Log Kow (octanol-water): ------
Boiling Point (deg C) : ------
Water Solubility (mg/L): ------
Physical Property Inputs:
Vapor Pressure (mm Hg) : ------
Melting Point (deg C) : ------
Log Octanol-Water Partition Coef (SRC):
Log Kow (KOWWIN v1.68 estimate) = -5.23
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 623.65 (Adapted Stein & Brown method)
Melting Pt (deg C): 270.36 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 9.62E-016 (Modified Grain method)
VP (Pa, 25 deg C) : 1.28E-013 (Modified Grain method)
MP (exp database): 106 deg C
Subcooled liquid VP: 5.97E-015 mm Hg (25 deg C, Mod-Grain method)
: 7.96E-013 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 1e+006
log Kow used: -5.23 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 1e+006 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Neutral Organics-acid
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 2.09E-026 atm-m3/mole (2.12E-021 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: 3.738E-022 atm-m3/mole (3.787E-017 Pa-m3/mole)
VP: 9.62E-016 mm Hg (source: MPBPVP)
WS: 1E+006 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: -5.23 (KowWin est)
Log Kaw used: -24.068 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 18.838
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.7271
Biowin2 (Non-Linear Model) : 0.3767
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 3.2237 (weeks )
Biowin4 (Primary Survey Model) : 4.1689 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.6144
Biowin6 (MITI Non-Linear Model): 0.4267
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.4357
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): 7.96E-013 Pa (5.97E-015 mm Hg)
Log Koa (Koawin est ): 18.838
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 3.77E+006
Octanol/air (Koa) model: 1.69E+006
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 = 23.5814 E-12 cm3/molecule-sec
Half-Life = 0.454 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 5.443 Hrs
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 : 10 L/kg (MCI method)
Log Koc: 1.000 (MCI method)
Koc : 0.0001329 L/kg (Kow method)
Log Koc: -3.876 (Kow method)
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:
Total Kb for pH > 8 at 25 deg C : 1.554E-001 L/mol-sec
Kb Half-Life at pH 8: 51.616 days
Kb Half-Life at pH 7: 1.413 years
(Total Kb applies only to esters, carbmates, alkyl halides)
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) = -2.6682 days (HL = 0.002147 days)
Log BCF Arnot-Gobas method (upper trophic) = -0.049 (BCF = 0.893)
Log BAF Arnot-Gobas method (upper trophic) = -0.049 (BAF = 0.893)
log Kow used: -5.23 (estimated)
Volatilization from Water:
Henry LC: 2.09E-026 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 4.814E+022 hours (2.006E+021 days)
Half-Life from Model Lake : 5.251E+023 hours (2.188E+022 days)
Removal In Wastewater Treatment:
Total removal: 1.85 percent
Total biodegradation: 0.09 percent
Total sludge adsorption: 1.75 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 1.56e-012 10.9 1000
Water 30.6 360 1000
Soil 69.4 720 1000
Sediment 0.0688 3.24e+003 0
Persistence Time: 640 hr