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CAS Number: 3033-77-0
SMILES : O(C1)C1CN(CL)(C)(C)C
CHEM : Glycydyltrimethylammonium chloride
MOL FOR: C6 H14 CL1 N1 O1
MOL WT : 151.64
------------------------------ 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) = -3.39
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 365.75 (Adapted Stein & Brown method)
Melting Pt (deg C): 137.31 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 4.12E-006 (Modified Grain method)
VP (Pa, 25 deg C) : 0.000549 (Modified Grain method)
Subcooled liquid VP: 5.57E-005 mm Hg (25 deg C, Mod-Grain method)
: 0.00742 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: -3.39 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 22102 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Epoxides, mono
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 9.04E-015 atm-m3/mole (9.16E-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: 8.220E-013 atm-m3/mole (8.329E-008 Pa-m3/mole)
VP: 4.12E-006 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: -3.39 (KowWin est)
Log Kaw used: -12.432 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 9.042
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.3280
Biowin2 (Non-Linear Model) : 0.0708
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.8554 (weeks )
Biowin4 (Primary Survey Model) : 3.6192 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.3360
Biowin6 (MITI Non-Linear Model): 0.2480
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.1522
Ready Biodegradability Prediction: NO
Hydrocarbon Biodegradation (BioHCwin v1.01):
Structure incompatible with current estimation method!
Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
Vapor pressure (liquid/subcooled): 0.00743 Pa (5.57E-005 mm Hg)
Log Koa (Koawin est ): 9.042
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 0.000404
Octanol/air (Koa) model: 0.00027
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.0144
Mackay model : 0.0313
Octanol/air (Koa) model: 0.0212
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 14.9767 E-12 cm3/molecule-sec
Half-Life = 0.714 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 8.570 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
0.0228 (Junge-Pankow, Mackay avg)
0.0212 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 7.478 L/kg (MCI method)
Log Koc: 0.874 (MCI method)
Koc : 0.07451 L/kg (Kow method)
Log Koc: -1.128 (Kow method)
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:
Total Ka (acid-catalyzed) at 25 deg C : 7.206E-002 L/mol-sec
Ka Half-Life at pH 7: 3.048 years
(Total Ka applies to epoxide(s) only)
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) = -2.1233 days (HL = 0.007528 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: -3.39 (estimated)
Volatilization from Water:
Henry LC: 9.04E-015 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 7.975E+010 hours (3.323E+009 days)
Half-Life from Model Lake : 8.7E+011 hours (3.625E+010 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 2e-007 17.1 1000
Water 32 360 1000
Soil 67.9 720 1000
Sediment 0.0687 3.24e+003 0
Persistence Time: 629 hr