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CAS Number: 59121-25-4
SMILES : S(C)CCCCC(#N)
CHEM : PENTANENITRILE, 5-(METHYLTHIO)-
MOL FOR: C6 H11 N1 S1
MOL WT : 129.22
------------------------------ 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) = 1.41
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 222.62 (Adapted Stein & Brown method)
Melting Pt (deg C): -0.03 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.115 (Mean VP of Antoine & Grain methods)
VP (Pa, 25 deg C) : 15.3 (Mean VP of Antoine & Grain methods)
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 3117
log Kow used: 1.41 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 3965.5 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Neutral Organics
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 7.63E-007 atm-m3/mole (7.73E-002 Pa-m3/mole)
Group Method: 3.54E-007 atm-m3/mole (3.58E-002 Pa-m3/mole)
For Henry LC Comparison Purposes:
User-Entered Henry LC: not entered
Henrys LC [via VP/WSol estimate using User-Entered or Estimated values]:
HLC: 6.273E-006 atm-m3/mole (6.356E-001 Pa-m3/mole)
VP: 0.115 mm Hg (source: MPBPVP)
WS: 3.12E+003 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 1.41 (KowWin est)
Log Kaw used: -4.506 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 5.916
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.9930
Biowin2 (Non-Linear Model) : 0.9970
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.8312 (weeks )
Biowin4 (Primary Survey Model) : 3.5961 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.5974
Biowin6 (MITI Non-Linear Model): 0.6828
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.8605
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): 14.3 Pa (0.107 mm Hg)
Log Koa (Koawin est ): 5.916
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 2.1E-007
Octanol/air (Koa) model: 2.02E-007
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 7.6E-006
Mackay model : 1.68E-005
Octanol/air (Koa) model: 1.62E-005
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 13.4908 E-12 cm3/molecule-sec
Half-Life = 0.793 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 9.514 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Reaction With Nitrate Radicals May Be Important!
Fraction sorbed to airborne particulates (phi):
1.22E-005 (Junge-Pankow, Mackay avg)
1.62E-005 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 93.88 L/kg (MCI method)
Log Koc: 1.973 (MCI method)
Koc : 125.1 L/kg (Kow method)
Log Koc: 2.097 (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 = 0.600 (BCF = 3.983 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.9377 days (HL = 0.1154 days)
Log BCF Arnot-Gobas method (upper trophic) = 0.488 (BCF = 3.075)
Log BAF Arnot-Gobas method (upper trophic) = 0.488 (BAF = 3.075)
log Kow used: 1.41 (estimated)
Volatilization from Water:
Henry LC: 3.54E-007 atm-m3/mole (estimated by Group SAR Method)
Half-Life from Model River: 1881 hours (78.38 days)
Half-Life from Model Lake : 2.062E+004 hours (859.1 days)
Removal In Wastewater Treatment:
Total removal: 1.97 percent
Total biodegradation: 0.09 percent
Total sludge adsorption: 1.86 percent
Total to Air: 0.02 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 1.29 19 1000
Water 26.5 360 1000
Soil 72.1 720 1000
Sediment 0.149 3.24e+003 0
Persistence Time: 483 hr