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CAS Num: 000505-79-3

SMILES : N(=C=S)CCCSC

CHEM : Propane, 1-isothiocyanato-3-(methylthio)-

MOL FOR: C5 H9 N1 S2

MOL WT : 147.25

------------------------------ 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) = 2.37

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

Boiling Pt (deg C): 218.04 (Adapted Stein & Brown method)

Melting Pt (deg C): 8.05 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 0.145 (Mean VP of Antoine & Grain methods)

VP (Pa, 25 deg C) : 19.3 (Mean VP of Antoine & Grain methods)

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

Water Solubility at 25 deg C (mg/L): 739.9

log Kow used: 2.37 (estimated)

no-melting pt equation used

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 570.65 mg/L

ECOSAR Class Program (ECOSAR v1.00):

Class(es) found:

Thiocyanates

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

Bond Method : 5.84E-005 atm-m3/mole (5.92E+000 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: 3.797E-005 atm-m3/mole (3.847E+000 Pa-m3/mole)

VP: 0.145 mm Hg (source: MPBPVP)

WS: 740 mg/L (source: WSKOWWIN)

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

Log Kow used: 2.37 (KowWin est)

Log Kaw used: -2.622 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 4.992

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 0.6774

Biowin2 (Non-Linear Model) : 0.7146

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 2.8738 (weeks )

Biowin4 (Primary Survey Model) : 3.6353 (days-weeks )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 0.4227

Biowin6 (MITI Non-Linear Model): 0.3971

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): 0.8345

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): 18 Pa (0.135 mm Hg)

Log Koa (Koawin est ): 4.992

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

Mackay model : 1.67E-007

Octanol/air (Koa) model: 2.41E-008

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 6.02E-006

Mackay model : 1.33E-005

Octanol/air (Koa) model: 1.93E-006

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

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 14.2835 E-12 cm3/molecule-sec

Half-Life = 0.749 Days (12-hr day; 1.5E6 OH/cm3)

Half-Life = 8.986 Hrs

Ozone Reaction:

No Ozone Reaction Estimation

Reaction With Nitrate Radicals May Be Important!

Fraction sorbed to airborne particulates (phi):

9.68E-006 (Junge-Pankow, Mackay avg)

1.93E-006 (Koa method)

Note: the sorbed fraction may be resistant to atmospheric oxidation

Soil Adsorption Coefficient (KOCWIN v2.00):

Koc : 117.5 L/kg (MCI method)

Log Koc: 2.070 (MCI method)

Koc : 343.9 L/kg (Kow method)

Log Koc: 2.536 (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 = 1.230 (BCF = 16.98 L/kg wet-wt)

Log Biotransformation Half-life (HL) = -0.8690 days (HL = 0.1352 days)

Log BCF Arnot-Gobas method (upper trophic) = 1.213 (BCF = 16.35)

Log BAF Arnot-Gobas method (upper trophic) = 1.213 (BAF = 16.35)

log Kow used: 2.37 (estimated)

Volatilization from Water:

Henry LC: 5.84E-005 atm-m3/mole (estimated by Bond SAR Method)

Half-Life from Model River: 13.4 hours

Half-Life from Model Lake : 248 hours (10.33 days)

Removal In Wastewater Treatment:

Total removal: 5.70 percent

Total biodegradation: 0.10 percent

Total sludge adsorption: 2.62 percent

Total to Air: 2.99 percent

(using 10000 hr Bio P,A,S)

Level III Fugacity Model:

Mass Amount Half-Life Emissions

(percent) (hr) (kg/hr)

Air 2.05 18 1000

Water 25.9 360 1000

Soil 71.9 720 1000

Sediment 0.168 3.24e+003 0

Persistence Time: 409 hr

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