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CAS Num: 002253-73-8

SMILES : S=C=NC(C)C

CHEM :

MOL FOR: C4 H7 N1 S1

MOL WT : 101.17

------------------------------ 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) = 2.21

Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.43):

Boiling Pt (deg C): 123.76 (Adapted Stein & Brown method)

Melting Pt (deg C): -49.81 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 13.2 (Mean VP of Antoine & Grain methods)

VP (Pa, 25 deg C) : 1.76E+003 (Mean VP of Antoine & Grain methods)

Water Solubility Estimate from Log Kow (WSKOW v1.41):

Water Solubility at 25 deg C (mg/L): 1508

log Kow used: 2.21 (estimated)

no-melting pt equation used

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 2843.6 mg/L

ECOSAR Class Program (ECOSAR v1.00):

Class(es) found:

Thiocyanates

Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:

Bond Method : 5.48E-003 atm-m3/mole (5.55E+002 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: 1.165E-003 atm-m3/mole (1.181E+002 Pa-m3/mole)

VP: 13.2 mm Hg (source: MPBPVP)

WS: 1.51E+003 mg/L (source: WSKOWWIN)

Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:

Log Kow used: 2.21 (KowWin est)

Log Kaw used: -0.650 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 2.860

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 0.6994

Biowin2 (Non-Linear Model) : 0.8281

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 2.9756 (weeks )

Biowin4 (Primary Survey Model) : 3.7018 (days-weeks )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 0.3613

Biowin6 (MITI Non-Linear Model): 0.3880

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): 0.5111

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): 1.64E+003 Pa (12.3 mm Hg)

Log Koa (Koawin est ): 2.860

Kp (particle/gas partition coef. (m3/ug)):

Mackay model : 1.83E-009

Octanol/air (Koa) model: 1.78E-010

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 6.61E-008

Mackay model : 1.46E-007

Octanol/air (Koa) model: 1.42E-008

Atmospheric Oxidation (25 deg C) [AopWin v1.92]:

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 2.2746 E-12 cm3/molecule-sec

Half-Life = 4.702 Days (12-hr day; 1.5E6 OH/cm3)

Half-Life = 56.429 Hrs

Ozone Reaction:

No Ozone Reaction Estimation

Fraction sorbed to airborne particulates (phi):

1.06E-007 (Junge-Pankow, Mackay avg)

1.42E-008 (Koa method)

Note: the sorbed fraction may be resistant to atmospheric oxidation

Soil Adsorption Coefficient (KOCWIN v2.00):

Koc : 29.77 L/kg (MCI method)

Log Koc: 1.474 (MCI method)

Koc : 280.5 L/kg (Kow method)

Log Koc: 2.448 (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 = 1.124 (BCF = 13.31 L/kg wet-wt)

Log Biotransformation Half-life (HL) = -0.8187 days (HL = 0.1518 days)

Log BCF Arnot-Gobas method (upper trophic) = 1.113 (BCF = 12.97)

Log BAF Arnot-Gobas method (upper trophic) = 1.113 (BAF = 12.97)

log Kow used: 2.21 (estimated)

Volatilization from Water:

Henry LC: 0.00548 atm-m3/mole (estimated by Bond SAR Method)

Half-Life from Model River: 1.134 hours

Half-Life from Model Lake : 96.71 hours (4.03 days)

Removal In Wastewater Treatment:

Total removal: 68.69 percent

Total biodegradation: 0.04 percent

Total sludge adsorption: 1.19 percent

Total to Air: 67.46 percent

(using 10000 hr Bio P,A,S)

Level III Fugacity Model:

Mass Amount Half-Life Emissions

(percent) (hr) (kg/hr)

Air 38.6 113 1000

Water 49.5 360 1000

Soil 11.7 720 1000

Sediment 0.152 3.24e+003 0

Persistence Time: 128 hr

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