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CAS Number: 51812-80-7
SMILES : OCC(O)C(O)C(O)C(O)C(=O)NCCCN(C)(C)(CCO)CL
CHEM : 1-Propanaminium, 3-(D-gluconoylamino)-N-(2-hydroxyethyl)-N,N-dimethyl
-, chloride
MOL FOR: C13 H29 CL1 N2 O7
MOL WT : 360.84
------------------------------ EPI SUMMARY (v4.11) --------------------------
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) = -6.72
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 744.24 (Adapted Stein & Brown method)
Melting Pt (deg C): 326.69 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 3.43E-023 (Modified Grain method)
VP (Pa, 25 deg C) : 4.57E-021 (Modified Grain method)
Subcooled liquid VP: 8.81E-020 mm Hg (25 deg C, Mod-Grain method)
: 1.17E-017 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: -6.72 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 1e+006 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Amides
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 1.03E-025 atm-m3/mole (1.05E-020 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: 1.629E-029 atm-m3/mole (1.650E-024 Pa-m3/mole)
VP: 3.43E-023 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: -6.72 (KowWin est)
Log Kaw used: -23.376 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 16.656
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 1.7383
Biowin2 (Non-Linear Model) : 0.9993
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 3.3074 (days-weeks )
Biowin4 (Primary Survey Model) : 4.3093 (hours-days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.8175
Biowin6 (MITI Non-Linear Model): 0.8163
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.0395
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): 1.17E-017 Pa (8.81E-020 mm Hg)
Log Koa (Koawin est ): 16.656
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 2.55E+011
Octanol/air (Koa) model: 1.11E+004
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 = 103.7832 E-12 cm3/molecule-sec
Half-Life = 0.103 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 1.237 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 : 20.28 L/kg (MCI method)
Log Koc: 1.307 (MCI method)
Koc : 0.0001873 L/kg (Kow method)
Log Koc: -3.728 (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 = 0.500 (BCF = 3.162 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -5.6206 days (HL = 2.396e-006 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: -6.72 (estimated)
Volatilization from Water:
Henry LC: 1.03E-025 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 1.08E+022 hours (4.499E+020 days)
Half-Life from Model Lake : 1.178E+023 hours (4.908E+021 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 8.95e-005 2.47 1000
Water 25.3 208 1000
Soil 74.7 416 1000
Sediment 0.0627 1.87e+003 0
Persistence Time: 428 hr