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CAS Number: 1122-82-3
SMILES : N(=C=S)C(CCCC1)C1
CHEM : Cyclohexane, isothiocyanato-
MOL FOR: C7 H11 N1 S1
MOL WT : 141.23
------------------------------ EPI SUMMARY (v4.00) --------------------------
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 v1.67 estimate) = 3.57
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 209.92 (Adapted Stein & Brown method)
Melting Pt (deg C): 3.44 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.131 (Mean VP of Antoine & Grain methods)
VP (Pa, 25 deg C) : 17.5 (Mean VP of Antoine & Grain methods)
BP (exp database): 220 deg C
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 74.03
log Kow used: 3.57 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 386.48 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Thiocyanates
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 5.65E-003 atm-m3/mole (5.73E+002 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: 3.288E-004 atm-m3/mole (3.332E+001 Pa-m3/mole)
VP: 0.131 mm Hg (source: MPBPVP)
WS: 74 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 3.57 (KowWin est)
Log Kaw used: -0.636 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 4.206
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.6803
Biowin2 (Non-Linear Model) : 0.7317
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.8871 (weeks )
Biowin4 (Primary Survey Model) : 3.6440 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.4031
Biowin6 (MITI Non-Linear Model): 0.3779
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.2755
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): 16.3 Pa (0.122 mm Hg)
Log Koa (Koawin est ): 4.206
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 1.84E-007
Octanol/air (Koa) model: 3.94E-009
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 6.66E-006
Mackay model : 1.48E-005
Octanol/air (Koa) model: 3.16E-007
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 10.0003 E-12 cm3/molecule-sec
Half-Life = 1.070 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 12.835 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
1.07E-005 (Junge-Pankow, Mackay avg)
3.16E-007 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 218.8 L/kg (MCI method)
Log Koc: 2.340 (MCI method)
Koc : 1586 L/kg (Kow method)
Log Koc: 3.200 (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 = 2.022 (BCF = 105.2 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.3083 days (HL = 0.4917 days)
Log BCF Arnot-Gobas method (upper trophic) = 2.132 (BCF = 135.4)
Log BAF Arnot-Gobas method (upper trophic) = 2.132 (BAF = 135.4)
log Kow used: 3.57 (estimated)
Volatilization from Water:
Henry LC: 0.00565 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 1.336 hours
Half-Life from Model Lake : 114.2 hours (4.759 days)
Removal In Wastewater Treatment:
Total removal: 71.67 percent
Total biodegradation: 0.09 percent
Total sludge adsorption: 10.06 percent
Total to Air: 61.52 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 13.6 25.7 1000
Water 42.4 360 1000
Soil 43.6 720 1000
Sediment 0.432 3.24e+003 0
Persistence Time: 149 hr