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CAS Number: 41756-12-1
SMILES : CSCCCCSC(#N)
CHEM :
MOL FOR: C6 H11 N1 S2
MOL WT : 161.28
------------------------------ 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) = 2.29
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 272.96 (Adapted Stein & Brown method)
Melting Pt (deg C): 31.86 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.00704 (Modified Grain method)
VP (Pa, 25 deg C) : 0.938 (Modified Grain method)
Subcooled liquid VP: 0.0081 mm Hg (25 deg C, Mod-Grain method)
: 1.08 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 754.2
log Kow used: 2.29 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 505.15 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Thiocyanates
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 1.09E-006 atm-m3/mole (1.11E-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: 1.981E-006 atm-m3/mole (2.007E-001 Pa-m3/mole)
VP: 0.00704 mm Hg (source: MPBPVP)
WS: 754 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 2.29 (KowWin est)
Log Kaw used: -4.351 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 6.641
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.6708
Biowin2 (Non-Linear Model) : 0.6723
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.8428 (weeks )
Biowin4 (Primary Survey Model) : 3.6150 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.4304
Biowin6 (MITI Non-Linear Model): 0.4030
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.8605
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): 1.08 Pa (0.0081 mm Hg)
Log Koa (Koawin est ): 6.641
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 2.78E-006
Octanol/air (Koa) model: 1.07E-006
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.0001
Mackay model : 0.000222
Octanol/air (Koa) model: 8.59E-005
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 23.5085 E-12 cm3/molecule-sec
Half-Life = 0.455 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 5.460 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Reaction With Nitrate Radicals May Be Important!
Fraction sorbed to airborne particulates (phi):
0.000161 (Junge-Pankow, Mackay avg)
8.59E-005 (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 : 383.7 L/kg (Kow method)
Log Koc: 2.584 (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 = 1.175 (BCF = 14.97 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.9063 days (HL = 0.1241 days)
Log BCF Arnot-Gobas method (upper trophic) = 1.142 (BCF = 13.87)
Log BAF Arnot-Gobas method (upper trophic) = 1.142 (BAF = 13.87)
log Kow used: 2.29 (estimated)
Volatilization from Water:
Henry LC: 1.09E-006 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 683.4 hours (28.48 days)
Half-Life from Model Lake : 7562 hours (315.1 days)
Removal In Wastewater Treatment:
Total removal: 2.68 percent
Total biodegradation: 0.10 percent
Total sludge adsorption: 2.52 percent
Total to Air: 0.06 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.965 10.9 1000
Water 26.3 360 1000
Soil 72.5 720 1000
Sediment 0.224 3.24e+003 0
Persistence Time: 459 hr