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CAS Num: 004430-45-9
SMILES : S=C=NCCCCCCCC
CHEM :
MOL FOR: C9 H17 N1 S1
MOL WT : 171.30
------------------------------ 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) = 4.74
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.43):
Boiling Pt (deg C): 239.08 (Adapted Stein & Brown method)
Melting Pt (deg C): 19.53 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.0486 (Mean VP of Antoine & Grain methods)
VP (Pa, 25 deg C) : 6.48 (Mean VP of Antoine & Grain methods)
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 5.455
log Kow used: 4.74 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 5.9327 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Thiocyanates
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 2.26E-002 atm-m3/mole (2.29E+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: 2.008E-003 atm-m3/mole (2.035E+002 Pa-m3/mole)
VP: 0.0486 mm Hg (source: MPBPVP)
WS: 5.46 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 4.74 (KowWin est)
Log Kaw used: -0.034 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 4.774
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.7744
Biowin2 (Non-Linear Model) : 0.9183
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 3.1190 (weeks )
Biowin4 (Primary Survey Model) : 3.8697 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.5488
Biowin6 (MITI Non-Linear Model): 0.6471
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.6207
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): 6.2 Pa (0.0465 mm Hg)
Log Koa (Koawin est ): 4.774
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 4.84E-007
Octanol/air (Koa) model: 1.46E-008
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 1.75E-005
Mackay model : 3.87E-005
Octanol/air (Koa) model: 1.17E-006
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 9.5302 E-12 cm3/molecule-sec
Half-Life = 1.122 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 13.468 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
2.81E-005 (Junge-Pankow, Mackay avg)
1.17E-006 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 711.4 L/kg (MCI method)
Log Koc: 2.852 (MCI method)
Koc : 7037 L/kg (Kow method)
Log Koc: 3.847 (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 = 1.419 (BCF = 26.22 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.0717 days (HL = 0.8477 days)
Log BCF Arnot-Gobas method (upper trophic) = 2.524 (BCF = 334.5)
Log BAF Arnot-Gobas method (upper trophic) = 2.525 (BAF = 335.2)
log Kow used: 4.74 (estimated)
Volatilization from Water:
Henry LC: 0.0226 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 1.369 hours
Half-Life from Model Lake : 124.7 hours (5.195 days)
Removal In Wastewater Treatment:
Total removal: 93.58 percent
Total biodegradation: 0.22 percent
Total sludge adsorption: 46.26 percent
Total to Air: 47.10 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 15.5 26.9 1000
Water 44.7 360 1000
Soil 38.7 720 1000
Sediment 1.18 3.24e+003 0
Persistence Time: 139 hr