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CAS Number: 18598-63-5
SMILES : SCC(N)C(=O)OC
CHEM :
MOL FOR: C4 H9 N1 O2 S1
MOL WT : 135.18
------------------------------ 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) = -0.74
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 201.17 (Adapted Stein & Brown method)
Melting Pt (deg C): 6.27 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.0212 (Modified Grain method)
VP (Pa, 25 deg C) : 2.83 (Modified Grain method)
MP (exp database): 140.5 deg C
Subcooled liquid VP: 0.312 mm Hg (25 deg C, Mod-Grain method)
: 41.5 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: -0.74 (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
Esters
Thiols and Mercaptans
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 1.70E-008 atm-m3/mole (1.72E-003 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: 3.771E-009 atm-m3/mole (3.821E-004 Pa-m3/mole)
VP: 0.0212 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: -0.74 (KowWin est)
Log Kaw used: -6.158 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 5.418
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 1.0112
Biowin2 (Non-Linear Model) : 0.9981
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 3.0651 (weeks )
Biowin4 (Primary Survey Model) : 3.9249 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.6862
Biowin6 (MITI Non-Linear Model): 0.7566
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.9658
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): 41.6 Pa (0.312 mm Hg)
Log Koa (Koawin est ): 5.418
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 7.21E-008
Octanol/air (Koa) model: 6.43E-008
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 2.6E-006
Mackay model : 5.77E-006
Octanol/air (Koa) model: 5.14E-006
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 69.5578 E-12 cm3/molecule-sec
Half-Life = 0.154 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 1.845 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
4.19E-006 (Junge-Pankow, Mackay avg)
5.14E-006 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 10.68 L/kg (MCI method)
Log Koc: 1.029 (MCI method)
Koc : 2.682 L/kg (Kow method)
Log Koc: 0.428 (Kow method)
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:
Total Kb for pH > 8 at 25 deg C : 4.628E-002 L/mol-sec
Kb Half-Life at pH 8: 173.333 days
Kb Half-Life at pH 7: 4.746 years
(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) = -2.3858 days (HL = 0.004113 days)
Log BCF Arnot-Gobas method (upper trophic) = -0.047 (BCF = 0.8966)
Log BAF Arnot-Gobas method (upper trophic) = -0.047 (BAF = 0.8966)
log Kow used: -0.74 (estimated)
Volatilization from Water:
Henry LC: 1.7E-008 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 4.004E+004 hours (1668 days)
Half-Life from Model Lake : 4.369E+005 hours (1.821E+004 days)
Removal In Wastewater Treatment:
Total removal: 1.85 percent
Total biodegradation: 0.09 percent
Total sludge adsorption: 1.76 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 0.2 3.69 1000
Water 34.2 360 1000
Soil 65.6 720 1000
Sediment 0.0779 3.24e+003 0
Persistence Time: 494 hr