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CAS Number: 2284-20-0

SMILES : c1cc(OC)ccc1N=C=S

CHEM : Benzene, 1-isothiocyanato-4-methoxy

MOL FOR: C8 H7 N1 O1 S1

MOL WT : 165.21

------------------------------ 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) = 3.41

Log Kow (Exper. database match) = 3.58

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

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

Boiling Pt (deg C): 261.63 (Adapted Stein & Brown method)

Melting Pt (deg C): 51.07 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 0.00546 (Modified Grain method)

VP (Pa, 25 deg C) : 0.728 (Modified Grain method)

MP (exp database): 18 deg C

BP (exp database): 280.5 deg C

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

Water Solubility at 25 deg C (mg/L): 56.75

log Kow used: 3.58 (expkow database)

no-melting pt equation used

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 75.298 mg/L

ECOSAR Class Program (ECOSAR v1.11):

Class(es) found:

Thiocyanates

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

Bond Method : 4.62E-005 atm-m3/mole (4.68E+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: 2.091E-005 atm-m3/mole (2.119E+000 Pa-m3/mole)

VP: 0.00546 mm Hg (source: MPBPVP)

WS: 56.8 mg/L (source: WSKOWWIN)

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

Log Kow used: 3.58 (exp database)

Log Kaw used: -2.724 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 6.304

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 0.8008

Biowin2 (Non-Linear Model) : 0.9484

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 2.7760 (weeks )

Biowin4 (Primary Survey Model) : 3.6865 (days-weeks )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 0.4492

Biowin6 (MITI Non-Linear Model): 0.3963

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): 0.5528

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): 0.728 Pa (0.00546 mm Hg)

Log Koa (Koawin est ): 6.304

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

Mackay model : 4.12E-006

Octanol/air (Koa) model: 4.94E-007

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 0.000149

Mackay model : 0.00033

Octanol/air (Koa) model: 3.95E-005

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

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 24.4192 E-12 cm3/molecule-sec

Half-Life = 0.438 Days (12-hr day; 1.5E6 OH/cm3)

Half-Life = 5.256 Hrs

Ozone Reaction:

No Ozone Reaction Estimation

Fraction sorbed to airborne particulates (phi):

0.000239 (Junge-Pankow, Mackay avg)

3.95E-005 (Koa method)

Note: the sorbed fraction may be resistant to atmospheric oxidation

Soil Adsorption Coefficient (KOCWIN v2.00):

Koc : 140.2 L/kg (MCI method)

Log Koc: 2.147 (MCI method)

Koc : 1827 L/kg (Kow method)

Log Koc: 3.262 (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 = 2.029 (BCF = 106.9 L/kg wet-wt)

Log Biotransformation Half-life (HL) = -0.0469 days (HL = 0.8976 days)

Log BCF Arnot-Gobas method (upper trophic) = 2.289 (BCF = 194.5)

Log BAF Arnot-Gobas method (upper trophic) = 2.289 (BAF = 194.5)

log Kow used: 3.58 (expkow database)

Volatilization from Water:

Henry LC: 4.62E-005 atm-m3/mole (estimated by Bond SAR Method)

Half-Life from Model River: 17.6 hours

Half-Life from Model Lake : 299.8 hours (12.49 days)

Removal In Wastewater Treatment:

Total removal: 16.90 percent

Total biodegradation: 0.20 percent

Total sludge adsorption: 14.62 percent

Total to Air: 2.08 percent

(using 10000 hr Bio P,A,S)

Level III Fugacity Model:

Mass Amount Half-Life Emissions

(percent) (hr) (kg/hr)

Air 1.24 10.5 1000

Water 25.7 360 1000

Soil 72.9 720 1000

Sediment 0.189 3.24e+003 0

Persistence Time: 418 hr

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