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CAS Number: 6803-40-3

SMILES : C(#N)SCCCCCC

CHEM :

MOL FOR: C7 H13 N1 S1

MOL WT : 143.25

------------------------------ 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) = 3.18

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

Boiling Pt (deg C): 241.03 (Adapted Stein & Brown method)

Melting Pt (deg C): 10.98 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 0.0439 (Mean VP of Antoine & Grain methods)

VP (Pa, 25 deg C) : 5.85 (Mean VP of Antoine & Grain methods)

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

Water Solubility at 25 deg C (mg/L): 155.7

log Kow used: 3.18 (estimated)

no-melting pt equation used

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 163.75 mg/L

ECOSAR Class Program (ECOSAR v1.11):

Class(es) found:

Thiocyanates

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

Bond Method : 1.81E-004 atm-m3/mole (1.83E+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: 5.314E-005 atm-m3/mole (5.385E+000 Pa-m3/mole)

VP: 0.0439 mm Hg (source: MPBPVP)

WS: 156 mg/L (source: WSKOWWIN)

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

Log Kow used: 3.18 (KowWin est)

Log Kaw used: -2.131 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 5.311

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 0.7878

Biowin2 (Non-Linear Model) : 0.9437

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 3.1810 (weeks )

Biowin4 (Primary Survey Model) : 3.9101 (days )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 0.5335

Biowin6 (MITI Non-Linear Model): 0.6358

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): 0.5687

Ready Biodegradability Prediction: YES

Hydrocarbon Biodegradation (BioHCwin v1.01):

Structure incompatible with current estimation method!

Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:

Vapor pressure (liquid/subcooled): 5.61 Pa (0.0421 mm Hg)

Log Koa (Koawin est ): 5.311

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

Mackay model : 5.34E-007

Octanol/air (Koa) model: 5.02E-008

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 1.93E-005

Mackay model : 4.28E-005

Octanol/air (Koa) model: 4.02E-006

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

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 14.5160 E-12 cm3/molecule-sec

Half-Life = 0.737 Days (12-hr day; 1.5E6 OH/cm3)

Half-Life = 8.842 Hrs

Ozone Reaction:

No Ozone Reaction Estimation

Fraction sorbed to airborne particulates (phi):

3.1E-005 (Junge-Pankow, Mackay avg)

4.02E-006 (Koa method)

Note: the sorbed fraction may be resistant to atmospheric oxidation

Soil Adsorption Coefficient (KOCWIN v2.00):

Koc : 171.1 L/kg (MCI method)

Log Koc: 2.233 (MCI method)

Koc : 1192 L/kg (Kow method)

Log Koc: 3.076 (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 = 1.766 (BCF = 58.35 L/kg wet-wt)

Log Biotransformation Half-life (HL) = -0.5265 days (HL = 0.2975 days)

Log BCF Arnot-Gobas method (upper trophic) = 1.842 (BCF = 69.56)

Log BAF Arnot-Gobas method (upper trophic) = 1.842 (BAF = 69.56)

log Kow used: 3.18 (estimated)

Volatilization from Water:

Henry LC: 0.000181 atm-m3/mole (estimated by Bond SAR Method)

Half-Life from Model River: 5.093 hours

Half-Life from Model Lake : 155.9 hours (6.497 days)

Removal In Wastewater Treatment:

Total removal: 14.84 percent

Total biodegradation: 0.13 percent

Total sludge adsorption: 7.09 percent

Total to Air: 7.62 percent

(using 10000 hr Bio P,A,S)

Level III Fugacity Model:

Mass Amount Half-Life Emissions

(percent) (hr) (kg/hr)

Air 2.55 17.7 1000

Water 23.4 360 1000

Soil 73.9 720 1000

Sediment 0.199 3.24e+003 0

Persistence Time: 377 hr

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