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CAS Number: 3374-22-9
SMILES : SCC(N)C(=O)O
CHEM :
MOL FOR: C3 H7 N1 O2 S1
MOL WT : 121.15
------------------------------ EPI SUMMARY (v4.10) --------------------------
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) = -3.05
Log Kow (Exper. database match) = -2.49
Exper. Ref: HANSCH,C ET AL. (1995)
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 348.64 (Adapted Stein & Brown method)
Melting Pt (deg C): 199.27 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 6.73E-007 (Modified Grain method)
VP (Pa, 25 deg C) : 8.98E-005 (Modified Grain method)
MP (exp database): 240 dec deg C
Subcooled liquid VP: 0.000142 mm Hg (25 deg C, Mod-Grain method)
: 0.019 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 1.132e+005
log Kow used: -2.49 (expkow database)
no-melting pt equation used
Water Sol (Exper. database match) = 2.77e+005 mg/L (25 deg C)
Exper. Ref: BEILSTEIN
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 1.5081e+005 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Aliphatic Amines-acid
Thiols and Mercaptans-acid
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 5.30E-011 atm-m3/mole (5.37E-006 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: 9.477E-013 atm-m3/mole (9.603E-008 Pa-m3/mole)
VP: 6.73E-007 mm Hg (source: MPBPVP)
WS: 1.13E+005 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: -2.49 (exp database)
Log Kaw used: -8.664 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 6.174
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.9164
Biowin2 (Non-Linear Model) : 0.9544
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 3.3205 (days-weeks )
Biowin4 (Primary Survey Model) : 4.1018 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.5649
Biowin6 (MITI Non-Linear Model): 0.5518
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 1.0603
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): 0.0189 Pa (0.000142 mm Hg)
Log Koa (Koawin est ): 6.174
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 0.000158
Octanol/air (Koa) model: 3.66E-007
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.00569
Mackay model : 0.0125
Octanol/air (Koa) model: 2.93E-005
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 79.6245 E-12 cm3/molecule-sec
Half-Life = 0.134 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 1.612 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
0.0091 (Junge-Pankow, Mackay avg)
2.93E-005 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 2.632 L/kg (MCI method)
Log Koc: 0.420 (MCI method)
Koc : 0.0571 L/kg (Kow method)
Log Koc: -1.243 (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) = -1.9930 days (HL = 0.01016 days)
Log BCF Arnot-Gobas method (upper trophic) = -0.049 (BCF = 0.8931)
Log BAF Arnot-Gobas method (upper trophic) = -0.049 (BAF = 0.8931)
log Kow used: -2.49 (expkow database)
Volatilization from Water:
Henry LC: 5.3E-011 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 1.216E+007 hours (5.066E+005 days)
Half-Life from Model Lake : 1.326E+008 hours (5.527E+006 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 0.00186 3.22 1000
Water 32.1 208 1000
Soil 67.8 416 1000
Sediment 0.0588 1.87e+003 0
Persistence Time: 396 hr