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CAS Number: 49776-82-1
SMILES : C=CCCCCCN=C=S
CHEM :
MOL FOR: C8 H13 N1 S1
MOL WT : 155.26
------------------------------ 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) = 4.11
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 219.16 (Adapted Stein & Brown method)
Melting Pt (deg C): 7.20 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.137 (Mean VP of Antoine & Grain methods)
VP (Pa, 25 deg C) : 18.2 (Mean VP of Antoine & Grain methods)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 22.22
log Kow used: 4.11 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 19.159 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Thiocyanates
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 1.27E-002 atm-m3/mole (1.28E+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: 1.260E-003 atm-m3/mole (1.276E+002 Pa-m3/mole)
VP: 0.137 mm Hg (source: MPBPVP)
WS: 22.2 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 4.11 (KowWin est)
Log Kaw used: -0.285 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 4.395
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.6736
Biowin2 (Non-Linear Model) : 0.6908
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.8561 (weeks )
Biowin4 (Primary Survey Model) : 3.6237 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.5159
Biowin6 (MITI Non-Linear Model): 0.5687
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.7455
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): 16.9 Pa (0.127 mm Hg)
Log Koa (Koawin est ): 4.395
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 1.77E-007
Octanol/air (Koa) model: 6.1E-009
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 6.4E-006
Mackay model : 1.42E-005
Octanol/air (Koa) model: 4.88E-007
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 32.8368 E-12 cm3/molecule-sec
Half-Life = 0.326 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 3.909 Hrs
Ozone Reaction:
OVERALL Ozone Rate Constant = 1.200000 E-17 cm3/molecule-sec
Half-Life = 0.955 Days (at 7E11 mol/cm3)
Half-Life = 22.920 Hrs
Fraction sorbed to airborne particulates (phi):
1.03E-005 (Junge-Pankow, Mackay avg)
4.88E-007 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 390.4 L/kg (MCI method)
Log Koc: 2.591 (MCI method)
Koc : 3154 L/kg (Kow method)
Log Koc: 3.499 (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 = 2.379 (BCF = 239.2 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.2545 days (HL = 0.5565 days)
Log BCF Arnot-Gobas method (upper trophic) = 2.303 (BCF = 200.9)
Log BAF Arnot-Gobas method (upper trophic) = 2.303 (BAF = 200.9)
log Kow used: 4.11 (estimated)
Volatilization from Water:
Henry LC: 0.0127 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 1.329 hours
Half-Life from Model Lake : 119 hours (4.957 days)
Removal In Wastewater Treatment:
Total removal: 86.51 percent
Total biodegradation: 0.13 percent
Total sludge adsorption: 23.38 percent
Total to Air: 63.00 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 4.87 5.83 1000
Water 50.9 360 1000
Soil 43.4 720 1000
Sediment 0.818 3.24e+003 0
Persistence Time: 122 hr