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CAS Number: 19010-96-9

SMILES : CCCCCCCCCCCN=C=S

CHEM : 1-isothiocyanatoundecane

MOL FOR: C12 H23 N1 S1

MOL WT : 213.38

------------------------------ EPI SUMMARY (v4.00) --------------------------

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 v1.67 estimate) = 6.21

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

Boiling Pt (deg C): 289.16 (Adapted Stein & Brown method)

Melting Pt (deg C): 51.06 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 0.00199 (Modified Grain method)

VP (Pa, 25 deg C) : 0.266 (Modified Grain method)

Subcooled liquid VP: 0.00346 mm Hg (25 deg C, Mod-Grain method)

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

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

Water Solubility at 25 deg C (mg/L): 0.1852

log Kow used: 6.21 (estimated)

no-melting pt equation used

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 0.18096 mg/L

ECOSAR Class Program (ECOSAR v1.00):

Class(es) found:

Thiocyanates

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

Bond Method : 5.28E-002 atm-m3/mole (5.35E+003 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: 3.017E-003 atm-m3/mole (3.057E+002 Pa-m3/mole)

VP: 0.00199 mm Hg (source: MPBPVP)

WS: 0.185 mg/L (source: WSKOWWIN)

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

Log Kow used: 6.21 (KowWin est)

Log Kaw used: 0.334 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 5.876

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 0.7544

Biowin2 (Non-Linear Model) : 0.8608

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 3.0260 (weeks )

Biowin4 (Primary Survey Model) : 3.8089 (days )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 0.5719

Biowin6 (MITI Non-Linear Model): 0.6637

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): 0.6987

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): 0.461 Pa (0.00346 mm Hg)

Log Koa (Koawin est ): 5.876

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

Mackay model : 6.5E-006

Octanol/air (Koa) model: 1.85E-007

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 0.000235

Mackay model : 0.00052

Octanol/air (Koa) model: 1.48E-005

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

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 13.7693 E-12 cm3/molecule-sec

Half-Life = 0.777 Days (12-hr day; 1.5E6 OH/cm3)

Half-Life = 9.322 Hrs

Ozone Reaction:

No Ozone Reaction Estimation

Fraction sorbed to airborne particulates (phi):

0.000377 (Junge-Pankow, Mackay avg)

1.48E-005 (Koa method)

Note: the sorbed fraction may be resistant to atmospheric oxidation

Soil Adsorption Coefficient (KOCWIN v2.00):

Koc : 4306 L/kg (MCI method)

Log Koc: 3.634 (MCI method)

Koc : 4.576E+004 L/kg (Kow method)

Log Koc: 4.660 (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 = 2.391 (BCF = 245.8 L/kg wet-wt)

Log Biotransformation Half-life (HL) = 0.3457 days (HL = 2.217 days)

Log BCF Arnot-Gobas method (upper trophic) = 2.833 (BCF = 681)

Log BAF Arnot-Gobas method (upper trophic) = 2.977 (BAF = 947.3)

log Kow used: 6.21 (estimated)

Volatilization from Water:

Henry LC: 0.0528 atm-m3/mole (estimated by Bond SAR Method)

Half-Life from Model River: 1.507 hours

Half-Life from Model Lake : 138.9 hours (5.788 days)

Removal In Wastewater Treatment (recommended maximum 95%):

Total removal: 95.51 percent

Total biodegradation: 0.55 percent

Total sludge adsorption: 79.83 percent

Total to Air: 15.13 percent

(using 10000 hr Bio P,A,S)

Level III Fugacity Model:

Mass Amount Half-Life Emissions

(percent) (hr) (kg/hr)

Air 7.62 18.6 1000

Water 32.4 360 1000

Soil 56 720 1000

Sediment 4 3.24e+003 0

Persistence Time: 196 hr

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