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CAS Number: 2212-67-1
SMILES : CCSC(=O)N1CCCCCC1
CHEM : Molinate
MOL FOR: C9 H17 N1 O1 S1
MOL WT : 187.30
------------------------------ 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) = 2.91
Log Kow (Exper. database match) = 3.21
Exper. Ref: HANSCH,C ET AL. (1995)
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 298.69 (Adapted Stein & Brown method)
Melting Pt (deg C): 69.58 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.00209 (Modified Grain method)
VP (Pa, 25 deg C) : 0.279 (Modified Grain method)
MP (exp database): < 25 deg C
BP (exp database): 136.5 @ 10 mm Hg deg C
VP (exp database): 5.60E-03 mm Hg (7.47E-001 Pa) at 25 deg C
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 91.97
log Kow used: 3.21 (expkow database)
no-melting pt equation used
Water Sol (Exper. database match) = 970 mg/L (25 deg C)
Exper. Ref: WAUCHOPE,RD ET AL. (1991A)
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 2140.7 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Thiocarbamates, Mono
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 6.78E-006 atm-m3/mole (6.87E-001 Pa-m3/mole)
Group Method: Incomplete
Exper Database: 4.10E-06 atm-m3/mole (4.15E-001 Pa-m3/mole)
For Henry LC Comparison Purposes:
User-Entered Henry LC: not entered
Henrys LC [via VP/WSol estimate using User-Entered or Estimated values]:
HLC: 5.600E-006 atm-m3/mole (5.675E-001 Pa-m3/mole)
VP: 0.00209 mm Hg (source: MPBPVP)
WS: 92 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 3.21 (exp database)
Log Kaw used: -3.776 (exp database)
Log Koa (KOAWIN v1.10 estimate): 6.986
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.7379
Biowin2 (Non-Linear Model) : 0.7955
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.7385 (weeks-months)
Biowin4 (Primary Survey Model) : 3.7711 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.2796
Biowin6 (MITI Non-Linear Model): 0.3556
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.0624
Ready Biodegradability Prediction: NO
Hydrocarbon Biodegradation (BioHCwin v1.01):
Structure incompatible with current estimation method!
Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
Vapor pressure (liquid/subcooled): 0.747 Pa (0.0056 mm Hg)
Log Koa (Koawin est ): 6.986
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 4.02E-006
Octanol/air (Koa) model: 2.38E-006
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.000145
Mackay model : 0.000321
Octanol/air (Koa) model: 0.00019
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 30.9692 E-12 cm3/molecule-sec
Half-Life = 0.345 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 4.145 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
0.000233 (Junge-Pankow, Mackay avg)
0.00019 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 181.9 L/kg (MCI method)
Log Koc: 2.260 (MCI method)
Koc : 375.5 L/kg (Kow method)
Log Koc: 2.575 (Kow method)
Experimental Log Koc: 1.92 (database)
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 = 1.785 (BCF = 60.95 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.9606 days (HL = 0.1095 days)
Log BCF Arnot-Gobas method (upper trophic) = 1.463 (BCF = 29.01)
Log BAF Arnot-Gobas method (upper trophic) = 1.463 (BAF = 29.01)
log Kow used: 3.21 (expkow database)
Volatilization from Water:
Henry LC: 4.1E-006 atm-m3/mole (Henry experimental database)
Half-Life from Model River: 196.8 hours (8.201 days)
Half-Life from Model Lake : 2262 hours (94.25 days)
Removal In Wastewater Treatment:
Total removal: 8.13 percent
Total biodegradation: 0.14 percent
Total sludge adsorption: 7.78 percent
Total to Air: 0.22 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.39 8.29 1000
Water 21.7 900 1000
Soil 77.7 1.8e+003 1000
Sediment 0.235 8.1e+003 0
Persistence Time: 954 hr