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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