This page contains the EPI System Summary only.
For complete control of this information -
Download the free EPI SuiteTM v4.0 program : here
also you can go back to the Datasheet
CAS Number: 2627-27-2
SMILES : S=C=NCCCc1ccccc1
CHEM :
MOL FOR: C10 H11 N1 S1
MOL WT : 177.27
------------------------------ 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) = 3.99
Log Kow (Exper. database match) = 3.80
Exper. Ref: BIOBYTE (1995)
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 277.44 (Adapted Stein & Brown method)
Melting Pt (deg C): 49.58 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.00381 (Modified Grain method)
VP (Pa, 25 deg C) : 0.509 (Modified Grain method)
Subcooled liquid VP: 0.00641 mm Hg (25 deg C, Mod-Grain method)
: 0.855 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 32.28
log Kow used: 3.80 (expkow database)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 10.919 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Thiocyanates
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 4.42E-004 atm-m3/mole (4.48E+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: 2.753E-005 atm-m3/mole (2.790E+000 Pa-m3/mole)
VP: 0.00381 mm Hg (source: MPBPVP)
WS: 32.3 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 3.80 (exp database)
Log Kaw used: -1.743 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 5.543
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.8459
Biowin2 (Non-Linear Model) : 0.9462
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.7546 (weeks )
Biowin4 (Primary Survey Model) : 3.5283 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.2690
Biowin6 (MITI Non-Linear Model): 0.2215
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.5073
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): 0.855 Pa (0.00641 mm Hg)
Log Koa (Koawin est ): 5.543
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 3.51E-006
Octanol/air (Koa) model: 8.57E-008
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.000127
Mackay model : 0.000281
Octanol/air (Koa) model: 6.86E-006
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 8.5558 E-12 cm3/molecule-sec
Half-Life = 1.250 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 15.002 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
0.000204 (Junge-Pankow, Mackay avg)
6.86E-006 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 1324 L/kg (MCI method)
Log Koc: 3.122 (MCI method)
Koc : 2125 L/kg (Kow method)
Log Koc: 3.327 (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 = 2.174 (BCF = 149.4 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.6328 days (HL = 0.2329 days)
Log BCF Arnot-Gobas method (upper trophic) = 1.936 (BCF = 86.22)
Log BAF Arnot-Gobas method (upper trophic) = 1.936 (BAF = 86.23)
log Kow used: 3.80 (expkow database)
Volatilization from Water:
Henry LC: 0.000442 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 3.122 hours
Half-Life from Model Lake : 145.7 hours (6.071 days)
Removal In Wastewater Treatment:
Total removal: 33.39 percent
Total biodegradation: 0.22 percent
Total sludge adsorption: 20.12 percent
Total to Air: 13.05 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 3.4 30 1000
Water 17.9 360 1000
Soil 77.9 720 1000
Sediment 0.808 3.24e+003 0
Persistence Time: 417 hr