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CAS Num: 000420-12-2
SMILES : S(C1)C1
CHEM : Thiirane
MOL FOR: C2 H4 S1
MOL WT : 60.11
------------------------------ EPI SUMMARY (v4.00) --------------------------
Physical Property Inputs:
Water Solubility (mg/L): ------
Vapor Pressure (mm Hg) : ------
Henry LC (atm-m3/mole) : ------
Log Kow (octanol-water): ------
Boiling Point (deg C) : ------
Melting Point (deg C) : ------
Log Octanol-Water Partition Coef (SRC):
Log Kow (KOWWIN v1.67 estimate) = 0.81
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.43):
Boiling Pt (deg C): 51.63 (Adapted Stein & Brown method)
Melting Pt (deg C): -72.37 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 240 (Mean VP of Antoine & Grain methods)
VP (Pa, 25 deg C) : 3.21E+004 (Mean VP of Antoine & Grain methods)
BP (exp database): 55-56 deg C
VP (exp database): 2.50E+02 mm Hg (3.33E+004 Pa) at 25 deg C
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 2.808e+004
log Kow used: 0.81 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 18504 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Neutral Organics
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 3.46E-004 atm-m3/mole (3.51E+001 Pa-m3/mole)
Group Method: 1.20E-004 atm-m3/mole (1.21E+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: 6.760E-004 atm-m3/mole (6.850E+001 Pa-m3/mole)
VP: 240 mm Hg (source: MPBPVP)
WS: 2.81E+004 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 0.81 (KowWin est)
Log Kaw used: -1.849 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 2.659
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.7189
Biowin2 (Non-Linear Model) : 0.8961
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 3.0663 (weeks )
Biowin4 (Primary Survey Model) : 3.7610 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.5728
Biowin6 (MITI Non-Linear Model): 0.7796
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.5961
Ready Biodegradability Prediction: YES
Hydrocarbon Biodegradation (BioHCwin v1.01):
LOG BioHC Half-Life (days) : 0.9273
BioHC Half-Life (days) : 8.4586
Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
Vapor pressure (liquid/subcooled): 3.33E+004 Pa (250 mm Hg)
Log Koa (Koawin est ): 2.659
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 9E-011
Octanol/air (Koa) model: 1.12E-010
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 3.25E-009
Mackay model : 7.2E-009
Octanol/air (Koa) model: 8.96E-009
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 2.0584 E-12 cm3/molecule-sec
Half-Life = 5.196 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 62.354 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Reaction With Nitrate Radicals May Be Important!
Fraction sorbed to airborne particulates (phi):
5.23E-009 (Junge-Pankow, Mackay avg)
8.96E-009 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 24.09 L/kg (MCI method)
Log Koc: 1.382 (MCI method)
Koc : 5.042 L/kg (Kow method)
Log Koc: 0.703 (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 v3.00):
Log BCF from regression-based method = 0.500 (BCF = 3.162 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -1.2508 days (HL = 0.05613 days)
Log BCF Arnot-Gobas method (upper trophic) = 0.133 (BCF = 1.358)
Log BAF Arnot-Gobas method (upper trophic) = 0.133 (BAF = 1.358)
log Kow used: 0.81 (estimated)
Volatilization from Water:
Henry LC: 0.00012 atm-m3/mole (estimated by Group SAR Method)
Half-Life from Model River: 4.574 hours
Half-Life from Model Lake : 114.9 hours (4.788 days)
Removal In Wastewater Treatment:
Total removal: 7.51 percent
Total biodegradation: 0.09 percent
Total sludge adsorption: 1.69 percent
Total to Air: 5.73 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 10.4 125 1000
Water 33.1 360 1000
Soil 56.4 720 1000
Sediment 0.0939 3.24e+003 0
Persistence Time: 319 hr