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CAS Number:
SMILES : C(#N)COCCCCCC
CHEM : hexyloxyacetonitrile
MOL FOR: C8 H15 N1 O1
MOL WT : 141.21
------------------------------ 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) = 1.54
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 225.87 (Adapted Stein & Brown method)
Melting Pt (deg C): 6.10 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.0969 (Mean VP of Antoine & Grain methods)
VP (Pa, 25 deg C) : 12.9 (Mean VP of Antoine & Grain methods)
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 2157
log Kow used: 1.54 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 8642.9 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Neutral Organics
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 9.74E-003 atm-m3/mole (9.87E+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: 8.347E-006 atm-m3/mole (8.458E-001 Pa-m3/mole)
VP: 0.0969 mm Hg (source: MPBPVP)
WS: 2.16E+003 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 1.54 (KowWin est)
Log Kaw used: -0.400 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 1.940
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.7484
Biowin2 (Non-Linear Model) : 0.9831
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 3.0944 (weeks )
Biowin4 (Primary Survey Model) : 3.8381 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.6621
Biowin6 (MITI Non-Linear Model): 0.7635
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.3375
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): 12.1 Pa (0.0908 mm Hg)
Log Koa (Koawin est ): 1.940
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 2.48E-007
Octanol/air (Koa) model: 2.14E-011
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 8.95E-006
Mackay model : 1.98E-005
Octanol/air (Koa) model: 1.71E-009
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 16.2534 E-12 cm3/molecule-sec
Half-Life = 0.658 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 7.897 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
1.44E-005 (Junge-Pankow, Mackay avg)
1.71E-009 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 41.91 L/kg (MCI method)
Log Koc: 1.622 (MCI method)
Koc : 119.8 L/kg (Kow method)
Log Koc: 2.078 (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 = 0.686 (BCF = 4.854 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.8692 days (HL = 0.1352 days)
Log BCF Arnot-Gobas method (upper trophic) = 0.590 (BCF = 3.891)
Log BAF Arnot-Gobas method (upper trophic) = 0.590 (BAF = 3.891)
log Kow used: 1.54 (estimated)
Volatilization from Water:
Henry LC: 0.00974 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 1.284 hours
Half-Life from Model Lake : 113.6 hours (4.735 days)
Removal In Wastewater Treatment:
Total removal: 79.31 percent
Total biodegradation: 0.03 percent
Total sludge adsorption: 0.66 percent
Total to Air: 78.62 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 16.8 15.8 1000
Water 70.3 360 1000
Soil 12.6 720 1000
Sediment 0.251 3.24e+003 0
Persistence Time: 88.9 hr