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CAS Number: 1268868-51-4
SMILES : C(C(C(=O)O)NC(=O)C(=O))SCC(=O)O
CHEM :
MOL FOR: C7 H9 N1 O6 S1
MOL WT : 235.21
------------------------------ 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) = -3.76
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 477.16 (Adapted Stein & Brown method)
Melting Pt (deg C): 201.93 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 1.4E-009 (Modified Grain method)
VP (Pa, 25 deg C) : 1.86E-007 (Modified Grain method)
Subcooled liquid VP: 1.03E-007 mm Hg (25 deg C, Mod-Grain method)
: 1.38E-005 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: -3.76 (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:
Aldehydes (Mono)-acid
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 2.09E-021 atm-m3/mole (2.12E-016 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: 4.333E-016 atm-m3/mole (4.390E-011 Pa-m3/mole)
VP: 1.4E-009 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: -3.76 (KowWin est)
Log Kaw used: -19.068 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 15.308
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 1.2757
Biowin2 (Non-Linear Model) : 1.0000
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 3.3767 (days-weeks )
Biowin4 (Primary Survey Model) : 4.6816 (hours-days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.9609
Biowin6 (MITI Non-Linear Model): 0.9163
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.6504
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): 1.37E-005 Pa (1.03E-007 mm Hg)
Log Koa (Koawin est ): 15.308
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 0.218
Octanol/air (Koa) model: 499
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.888
Mackay model : 0.946
Octanol/air (Koa) model: 1
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 42.6608 E-12 cm3/molecule-sec
Half-Life = 0.251 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 3.009 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Reaction With Nitrate Radicals May Be Important!
Fraction sorbed to airborne particulates (phi):
0.917 (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 : 0.003941 L/kg (Kow method)
Log Koc: -2.404 (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) = -3.0266 days (HL = 0.0009405 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: -3.76 (estimated)
Volatilization from Water:
Henry LC: 2.09E-021 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 4.296E+017 hours (1.79E+016 days)
Half-Life from Model Lake : 4.687E+018 hours (1.953E+017 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 8.56e-013 6.02 1000
Water 28.1 208 1000
Soil 71.8 416 1000
Sediment 0.0592 1.87e+003 0
Persistence Time: 414 hr