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CAS Num: 069300-15-8
SMILES : CC(C(#N))CCCCCCCC
CHEM : Decanenitrile, 2-methyl-
MOL FOR: C11 H21 N1
MOL WT : 167.30
------------------------------ 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) = 4.20
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.43):
Boiling Pt (deg C): 250.43 (Adapted Stein & Brown method)
Melting Pt (deg C): 11.56 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.0266 (Mean VP of Antoine & Grain methods)
VP (Pa, 25 deg C) : 3.55 (Mean VP of Antoine & Grain methods)
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 8.892
log Kow used: 4.20 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 22.328 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Neutral Organics
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 3.91E-004 atm-m3/mole (3.96E+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: 6.585E-004 atm-m3/mole (6.672E+001 Pa-m3/mole)
VP: 0.0266 mm Hg (source: MPBPVP)
WS: 8.89 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 4.20 (KowWin est)
Log Kaw used: -1.796 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 5.996
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 1.0833
Biowin2 (Non-Linear Model) : 0.9992
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 3.0454 (weeks )
Biowin4 (Primary Survey Model) : 3.8102 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.5821
Biowin6 (MITI Non-Linear Model): 0.7059
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.3753
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): 3.47 Pa (0.026 mm Hg)
Log Koa (Koawin est ): 5.996
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 8.65E-007
Octanol/air (Koa) model: 2.43E-007
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 3.13E-005
Mackay model : 6.92E-005
Octanol/air (Koa) model: 1.95E-005
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 10.4151 E-12 cm3/molecule-sec
Half-Life = 1.027 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 12.324 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
5.02E-005 (Junge-Pankow, Mackay avg)
1.95E-005 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 911.7 L/kg (MCI method)
Log Koc: 2.960 (MCI method)
Koc : 4369 L/kg (Kow method)
Log Koc: 3.640 (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 = 1.064 (BCF = 11.6 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.0183 days (HL = 0.9587 days)
Log BCF Arnot-Gobas method (upper trophic) = 2.512 (BCF = 325.3)
Log BAF Arnot-Gobas method (upper trophic) = 2.513 (BAF = 325.6)
log Kow used: 4.20 (estimated)
Volatilization from Water:
Henry LC: 0.000391 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 3.257 hours
Half-Life from Model Lake : 144 hours (5.999 days)
Removal In Wastewater Treatment:
Total removal: 46.95 percent
Total biodegradation: 0.36 percent
Total sludge adsorption: 37.54 percent
Total to Air: 9.05 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 3.02 24.6 1000
Water 18.6 360 1000
Soil 77.8 720 1000
Sediment 0.605 3.24e+003 0
Persistence Time: 409 hr