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CAS Num: 002257-09-2
SMILES : N(=C=S)CCc(cccc1)c1
CHEM : Benzene, (2-isothiocyanatoethyl)-
MOL FOR: C9 H9 N1 S1
MOL WT : 163.24
------------------------------ 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) = 3.50
Log Kow (Exper. database match) = 3.47
Exper. Ref: HANSCH,C ET AL. (1995)
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.43):
Boiling Pt (deg C): 260.98 (Adapted Stein & Brown method)
Melting Pt (deg C): 39.14 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.0113 (Modified Grain method)
VP (Pa, 25 deg C) : 1.5 (Modified Grain method)
BP (exp database): 139-140 @ 11 mm Hg deg C
Subcooled liquid VP: 0.0151 mm Hg (25 deg C, Mod-Grain method)
: 2.01 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 71.96
log Kow used: 3.47 (expkow database)
no-melting pt equation used
Water Sol (Exper. database match) = 110 mg/L (20 deg C)
Exper. Ref: BEILSTEIN
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 34.626 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Thiocyanates
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 3.33E-004 atm-m3/mole (3.38E+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: 3.373E-005 atm-m3/mole (3.418E+000 Pa-m3/mole)
VP: 0.0113 mm Hg (source: MPBPVP)
WS: 72 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 3.47 (exp database)
Log Kaw used: -1.866 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 5.336
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.8526
Biowin2 (Non-Linear Model) : 0.9555
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.7856 (weeks )
Biowin4 (Primary Survey Model) : 3.5486 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.2613
Biowin6 (MITI Non-Linear Model): 0.2173
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.4813
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): 2.01 Pa (0.0151 mm Hg)
Log Koa (Koawin est ): 5.336
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 1.49E-006
Octanol/air (Koa) model: 5.32E-008
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 5.38E-005
Mackay model : 0.000119
Octanol/air (Koa) model: 4.26E-006
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 7.1427 E-12 cm3/molecule-sec
Half-Life = 1.497 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 17.970 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
8.65E-005 (Junge-Pankow, Mackay avg)
4.26E-006 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 726.6 L/kg (MCI method)
Log Koc: 2.861 (MCI method)
Koc : 1396 L/kg (Kow method)
Log Koc: 3.145 (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 = 1.957 (BCF = 90.47 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.7225 days (HL = 0.1895 days)
Log BCF Arnot-Gobas method (upper trophic) = 1.803 (BCF = 63.56)
Log BAF Arnot-Gobas method (upper trophic) = 1.803 (BAF = 63.56)
log Kow used: 3.47 (expkow database)
Volatilization from Water:
Henry LC: 0.000333 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 3.55 hours
Half-Life from Model Lake : 145.9 hours (6.078 days)
Removal In Wastewater Treatment:
Total removal: 23.38 percent
Total biodegradation: 0.16 percent
Total sludge adsorption: 11.44 percent
Total to Air: 11.78 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 3.87 35.9 1000
Water 18.9 360 1000
Soil 76.7 720 1000
Sediment 0.509 3.24e+003 0
Persistence Time: 412 hr