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CAS Number: 13149-69-4
SMILES : OC(=O)C(O)C(O)C(O)C(O)COC(=O)CN(C)C
CHEM :
MOL FOR: C10 H19 N1 O8
MOL WT : 281.26
------------------------------ 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) = -5.45
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 491.04 (Adapted Stein & Brown method)
Melting Pt (deg C): 305.64 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 2.75E-014 (Modified Grain method)
VP (Pa, 25 deg C) : 3.67E-012 (Modified Grain method)
Subcooled liquid VP: 3.81E-011 mm Hg (25 deg C, Mod-Grain method)
: 5.08E-009 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: -5.45 (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:
Aliphatic Amines-acid
Esters-acid
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 3.06E-016 atm-m3/mole (3.10E-011 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: 1.018E-020 atm-m3/mole (1.031E-015 Pa-m3/mole)
VP: 2.75E-014 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: -5.45 (KowWin est)
Log Kaw used: -13.903 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 8.453
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 1.2902
Biowin2 (Non-Linear Model) : 0.9975
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 3.4675 (days-weeks )
Biowin4 (Primary Survey Model) : 4.2863 (hours-days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.8570
Biowin6 (MITI Non-Linear Model): 0.8406
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.1197
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): 5.08E-009 Pa (3.81E-011 mm Hg)
Log Koa (Koawin est ): 8.453
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 591
Octanol/air (Koa) model: 6.97E-005
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 1
Mackay model : 1
Octanol/air (Koa) model: 0.00554
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 111.2220 E-12 cm3/molecule-sec
Half-Life = 0.096 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 1.154 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
1 (Junge-Pankow, Mackay avg)
0.00554 (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 : 0.0001539 L/kg (Kow method)
Log Koc: -3.813 (Kow method)
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:
Total Kb for pH > 8 at 25 deg C : 5.741E-001 L/mol-sec
Kb Half-Life at pH 8: 13.973 days
Kb Half-Life at pH 7: 139.728 days
(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) = -5.5687 days (HL = 2.7e-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: -5.45 (estimated)
Volatilization from Water:
Henry LC: 3.06E-016 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 3.209E+012 hours (1.337E+011 days)
Half-Life from Model Lake : 3.501E+013 hours (1.459E+012 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 0.000552 2.31 1000
Water 28.1 208 1000
Soil 71.8 416 1000
Sediment 0.0592 1.87e+003 0
Persistence Time: 414 hr