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CAS Number: 4430-42-6
SMILES : CSCCCCCN=C=S
CHEM : 1-isothiocyanato-5-methylsulfanylpentane
MOL FOR: C7 H13 N1 S2
MOL WT : 175.31
------------------------------ 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) = 3.35
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 254.38 (Adapted Stein & Brown method)
Melting Pt (deg C): 29.93 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.0192 (Modified Grain method)
VP (Pa, 25 deg C) : 2.56 (Modified Grain method)
Subcooled liquid VP: 0.0212 mm Hg (25 deg C, Mod-Grain method)
: 2.83 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 79.78
log Kow used: 3.35 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 57.288 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Thiocyanates
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 1.03E-004 atm-m3/mole (1.04E+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: 5.551E-005 atm-m3/mole (5.625E+000 Pa-m3/mole)
VP: 0.0192 mm Hg (source: MPBPVP)
WS: 79.8 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 3.35 (KowWin est)
Log Kaw used: -2.376 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 5.726
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.6641
Biowin2 (Non-Linear Model) : 0.6270
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.8118 (weeks )
Biowin4 (Primary Survey Model) : 3.5948 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.4381
Biowin6 (MITI Non-Linear Model): 0.4089
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.8865
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): 2.83 Pa (0.0212 mm Hg)
Log Koa (Koawin est ): 5.726
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 1.06E-006
Octanol/air (Koa) model: 1.31E-007
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 3.83E-005
Mackay model : 8.49E-005
Octanol/air (Koa) model: 1.04E-005
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 17.1096 E-12 cm3/molecule-sec
Half-Life = 0.625 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 7.502 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Reaction With Nitrate Radicals May Be Important!
Fraction sorbed to airborne particulates (phi):
6.16E-005 (Junge-Pankow, Mackay avg)
1.04E-005 (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 : 1198 L/kg (Kow method)
Log Koc: 3.079 (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 = 1.878 (BCF = 75.5 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.5907 days (HL = 0.2566 days)
Log BCF Arnot-Gobas method (upper trophic) = 1.868 (BCF = 73.81)
Log BAF Arnot-Gobas method (upper trophic) = 1.868 (BAF = 73.81)
log Kow used: 3.35 (estimated)
Volatilization from Water:
Henry LC: 0.000103 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 8.877 hours
Half-Life from Model Lake : 207.9 hours (8.661 days)
Removal In Wastewater Treatment:
Total removal: 14.36 percent
Total biodegradation: 0.15 percent
Total sludge adsorption: 9.64 percent
Total to Air: 4.57 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 1.74 15 1000
Water 22.1 360 1000
Soil 75.8 720 1000
Sediment 0.355 3.24e+003 0
Persistence Time: 424 hr