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CAS Number: 15534-95-9
SMILES : OCN(C(N(C1)CO)=S)C1
CHEM : 2-Imidazolidinethione, 1,3-bis(hydroxymethyl)-
MOL FOR: C5 H10 N2 O2 S1
MOL WT : 162.21
------------------------------ 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) = -2.59
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 355.08 (Adapted Stein & Brown method)
Melting Pt (deg C): 129.32 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 1.6E-007 (Modified Grain method)
VP (Pa, 25 deg C) : 2.13E-005 (Modified Grain method)
Subcooled liquid VP: 1.77E-006 mm Hg (25 deg C, Mod-Grain method)
: 0.000236 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: -2.59 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 1e+006 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Thioureas
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 8.61E-010 atm-m3/mole (8.73E-005 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: 3.415E-014 atm-m3/mole (3.460E-009 Pa-m3/mole)
VP: 1.6E-007 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: -2.59 (KowWin est)
Log Kaw used: -7.453 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 4.863
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 1.1979
Biowin2 (Non-Linear Model) : 0.9964
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 3.1064 (weeks )
Biowin4 (Primary Survey Model) : 4.0780 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.8168
Biowin6 (MITI Non-Linear Model): 0.8879
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.3457
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): 0.000236 Pa (1.77E-006 mm Hg)
Log Koa (Koawin est ): 4.863
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 0.0127
Octanol/air (Koa) model: 1.79E-008
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.315
Mackay model : 0.504
Octanol/air (Koa) model: 1.43E-006
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 206.7590 E-12 cm3/molecule-sec
Half-Life = 0.052 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 0.621 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
0.409 (Junge-Pankow, Mackay avg)
1.43E-006 (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 : 0.07636 L/kg (Kow method)
Log Koc: -1.117 (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) = -3.2269 days (HL = 0.000593 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: -2.59 (estimated)
Volatilization from Water:
Henry LC: 8.61E-010 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 8.661E+005 hours (3.609E+004 days)
Half-Life from Model Lake : 9.448E+006 hours (3.937E+005 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 0.0235 1.24 1000
Water 31.9 360 1000
Soil 68 720 1000
Sediment 0.0718 3.24e+003 0
Persistence Time: 581 hr