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CAS Number: 3012-37-1

SMILES : c1ccccc1CSC(#N)

CHEM : Benzylthiocyanate

MOL FOR: C8 H7 N1 S1

MOL WT : 149.21

------------------------------ EPI SUMMARY (v4.11) --------------------------

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) = 2.43

Log Kow (Exper. database match) = 1.99

Exper. Ref: HANSCH,C ET AL. (1995)

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

Boiling Pt (deg C): 279.17 (Adapted Stein & Brown method)

Melting Pt (deg C): 40.96 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 0.0457 (Modified Grain method)

VP (Pa, 25 deg C) : 6.1 (Modified Grain method)

MP (exp database): 43 deg C

BP (exp database): 232 deg C

Subcooled liquid VP: 0.0666 mm Hg (25 deg C, Mod-Grain method)

: 8.88 Pa (25 deg C, Mod-Grain method)

Water Solubility Estimate from Log Kow (WSKOW v1.42):

Water Solubility at 25 deg C (mg/L): 1528

log Kow used: 1.99 (expkow database)

no-melting pt equation used

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 303.36 mg/L

ECOSAR Class Program (ECOSAR v1.11):

Class(es) found:

Thiocyanates

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

Bond Method : 3.54E-006 atm-m3/mole (3.59E-001 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: 5.872E-006 atm-m3/mole (5.950E-001 Pa-m3/mole)

VP: 0.0457 mm Hg (source: MPBPVP)

WS: 1.53E+003 mg/L (source: WSKOWWIN)

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

Log Kow used: 1.99 (exp database)

Log Kaw used: -3.839 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 5.829

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 0.8046

Biowin2 (Non-Linear Model) : 0.9364

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 2.8914 (weeks )

Biowin4 (Primary Survey Model) : 3.6374 (days-weeks )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 0.2536

Biowin6 (MITI Non-Linear Model): 0.2132

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): 0.5698

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): 8.88 Pa (0.0666 mm Hg)

Log Koa (Koawin est ): 5.829

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

Mackay model : 3.38E-007

Octanol/air (Koa) model: 1.66E-007

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 1.22E-005

Mackay model : 2.7E-005

Octanol/air (Koa) model: 1.32E-005

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

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 12.1303 E-12 cm3/molecule-sec

Half-Life = 0.882 Days (12-hr day; 1.5E6 OH/cm3)

Half-Life = 10.581 Hrs

Ozone Reaction:

No Ozone Reaction Estimation

Fraction sorbed to airborne particulates (phi):

1.96E-005 (Junge-Pankow, Mackay avg)

1.32E-005 (Koa method)

Note: the sorbed fraction may be resistant to atmospheric oxidation

Soil Adsorption Coefficient (KOCWIN v2.00):

Koc : 318.5 L/kg (MCI method)

Log Koc: 2.503 (MCI method)

Koc : 261.8 L/kg (Kow method)

Log Koc: 2.418 (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 = 0.980 (BCF = 9.55 L/kg wet-wt)

Log Biotransformation Half-life (HL) = -1.3436 days (HL = 0.04533 days)

Log BCF Arnot-Gobas method (upper trophic) = 0.770 (BCF = 5.893)

Log BAF Arnot-Gobas method (upper trophic) = 0.770 (BAF = 5.893)

log Kow used: 1.99 (expkow database)

Volatilization from Water:

Henry LC: 3.54E-006 atm-m3/mole (estimated by Bond SAR Method)

Half-Life from Model River: 203.3 hours (8.47 days)

Half-Life from Model Lake : 2320 hours (96.66 days)

Removal In Wastewater Treatment:

Total removal: 2.43 percent

Total biodegradation: 0.10 percent

Total sludge adsorption: 2.14 percent

Total to Air: 0.20 percent

(using 10000 hr Bio P,A,S)

Level III Fugacity Model:

Mass Amount Half-Life Emissions

(percent) (hr) (kg/hr)

Air 1.66 21.2 1000

Water 25.3 360 1000

Soil 72.7 720 1000

Sediment 0.345 3.24e+003 0

Persistence Time: 465 hr

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