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CAS Num: 000629-12-9
SMILES : S=C=NCCCCC
CHEM :
MOL FOR: C6 H11 N1 S1
MOL WT : 129.22
------------------------------ EPI SUMMARY (v4.00) --------------------------
Physical Property Inputs:
Water Solubility (mg/L): ------
Vapor Pressure (mm Hg) : ------
Henry LC (atm-m3/mole) : ------
Log Kow (octanol-water): ------
Boiling Point (deg C) : ------
Melting Point (deg C) : ------
Log Octanol-Water Partition Coef (SRC):
Log Kow (KOWWIN v1.67 estimate) = 3.26
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.43):
Boiling Pt (deg C): 180.86 (Adapted Stein & Brown method)
Melting Pt (deg C): -14.37 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.926 (Mean VP of Antoine & Grain methods)
VP (Pa, 25 deg C) : 123 (Mean VP of Antoine & Grain methods)
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 151
log Kow used: 3.26 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 182.76 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Thiocyanates
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 9.65E-003 atm-m3/mole (9.78E+002 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: 1.043E-003 atm-m3/mole (1.056E+002 Pa-m3/mole)
VP: 0.926 mm Hg (source: MPBPVP)
WS: 151 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 3.26 (KowWin est)
Log Kaw used: -0.404 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 3.664
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.7945
Biowin2 (Non-Linear Model) : 0.9534
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 3.2119 (weeks )
Biowin4 (Primary Survey Model) : 3.9304 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.5258
Biowin6 (MITI Non-Linear Model): 0.6301
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.5427
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): 112 Pa (0.841 mm Hg)
Log Koa (Koawin est ): 3.664
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 2.68E-008
Octanol/air (Koa) model: 1.13E-009
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 9.66E-007
Mackay model : 2.14E-006
Octanol/air (Koa) model: 9.06E-008
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 5.2910 E-12 cm3/molecule-sec
Half-Life = 2.022 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 24.258 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
1.55E-006 (Junge-Pankow, Mackay avg)
9.06E-008 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 117.5 L/kg (MCI method)
Log Koc: 2.070 (MCI method)
Koc : 1068 L/kg (Kow method)
Log Koc: 3.029 (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 = 1.821 (BCF = 66.19 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.4892 days (HL = 0.3242 days)
Log BCF Arnot-Gobas method (upper trophic) = 1.900 (BCF = 79.5)
Log BAF Arnot-Gobas method (upper trophic) = 1.900 (BAF = 79.5)
log Kow used: 3.26 (estimated)
Volatilization from Water:
Henry LC: 0.00965 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 1.229 hours
Half-Life from Model Lake : 108.7 hours (4.53 days)
Removal In Wastewater Treatment:
Total removal: 79.88 percent
Total biodegradation: 0.05 percent
Total sludge adsorption: 5.17 percent
Total to Air: 74.66 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 27.1 48.5 1000
Water 51.9 360 1000
Soil 20.7 720 1000
Sediment 0.338 3.24e+003 0
Persistence Time: 121 hr