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CAS Num: 000591-82-2

SMILES : S=C=NCC(C)C

CHEM : Propane, 1-isothiocyanato-2-methyl-

MOL FOR: C5 H9 N1 S1

MOL WT : 115.19

------------------------------ 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) = 2.70

Log Kow (Exper. database match) = 2.82

Exper. Ref: AUGUSTIN,S ET AL. (1987)

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

Boiling Pt (deg C): 146.43 (Adapted Stein & Brown method)

Melting Pt (deg C): -37.56 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 2.51 (Mean VP of Antoine & Grain methods)

VP (Pa, 25 deg C) : 335 (Mean VP of Antoine & Grain methods)

BP (exp database): 160 deg C

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

Water Solubility at 25 deg C (mg/L): 407.9

log Kow used: 2.82 (expkow database)

no-melting pt equation used

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 940.24 mg/L

ECOSAR Class Program (ECOSAR v1.00):

Class(es) found:

Thiocyanates

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

Bond Method : 7.27E-003 atm-m3/mole (7.37E+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: 9.327E-004 atm-m3/mole (9.450E+001 Pa-m3/mole)

VP: 2.51 mm Hg (source: MPBPVP)

WS: 408 mg/L (source: WSKOWWIN)

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

Log Kow used: 2.82 (exp database)

Log Kaw used: -0.527 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 3.347

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 0.6927

Biowin2 (Non-Linear Model) : 0.7979

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 2.9446 (weeks )

Biowin4 (Primary Survey Model) : 3.6815 (days-weeks )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 0.3690

Biowin6 (MITI Non-Linear Model): 0.3938

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): 0.5371

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): 305 Pa (2.29 mm Hg)

Log Koa (Koawin est ): 3.347

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

Mackay model : 9.83E-009

Octanol/air (Koa) model: 5.46E-010

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 3.55E-007

Mackay model : 7.86E-007

Octanol/air (Koa) model: 4.37E-008

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

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 3.8696 E-12 cm3/molecule-sec

Half-Life = 2.764 Days (12-hr day; 1.5E6 OH/cm3)

Half-Life = 33.169 Hrs

Ozone Reaction:

No Ozone Reaction Estimation

Fraction sorbed to airborne particulates (phi):

5.7E-007 (Junge-Pankow, Mackay avg)

4.37E-008 (Koa method)

Note: the sorbed fraction may be resistant to atmospheric oxidation

Soil Adsorption Coefficient (KOCWIN v2.00):

Koc : 54.24 L/kg (MCI method)

Log Koc: 1.734 (MCI method)

Koc : 610 L/kg (Kow method)

Log Koc: 2.785 (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 = 1.528 (BCF = 33.7 L/kg wet-wt)

Log Biotransformation Half-life (HL) = -0.6426 days (HL = 0.2277 days)

Log BCF Arnot-Gobas method (upper trophic) = 1.595 (BCF = 39.36)

Log BAF Arnot-Gobas method (upper trophic) = 1.595 (BAF = 39.36)

log Kow used: 2.82 (expkow database)

Volatilization from Water:

Henry LC: 0.00727 atm-m3/mole (estimated by Bond SAR Method)

Half-Life from Model River: 1.182 hours

Half-Life from Model Lake : 102.9 hours (4.287 days)

Removal In Wastewater Treatment:

Total removal: 74.54 percent

Total biodegradation: 0.05 percent

Total sludge adsorption: 2.44 percent

Total to Air: 72.06 percent

(using 10000 hr Bio P,A,S)

Level III Fugacity Model:

Mass Amount Half-Life Emissions

(percent) (hr) (kg/hr)

Air 32.6 66.3 1000

Water 52.5 360 1000

Soil 14.7 720 1000

Sediment 0.213 3.24e+003 0

Persistence Time: 120 hr

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