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CAS Number: 61789-53-5
SMILES : CCCCCCCCCCCCC(#N)
CHEM : Nitriles, coco
MOL FOR: C13 H25 N1
MOL WT : 195.35
------------------------------ EPI SUMMARY (v4.10) --------------------------
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 v1.68 estimate) = 5.26
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 292.85 (Adapted Stein & Brown method)
Melting Pt (deg C): 42.72 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.00283 (Modified Grain method)
VP (Pa, 25 deg C) : 0.377 (Modified Grain method)
MP (exp database): 9.7 deg C
BP (exp database): 293 deg C
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 0.8138
log Kow used: 5.26 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 1.3119 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Neutral Organics
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 6.90E-004 atm-m3/mole (6.99E+001 Pa-m3/mole)
Group Method: 1.20E-003 atm-m3/mole (1.21E+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: 8.939E-004 atm-m3/mole (9.057E+001 Pa-m3/mole)
VP: 0.00283 mm Hg (source: MPBPVP)
WS: 0.814 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 5.26 (KowWin est)
Log Kaw used: -1.550 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 6.810
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 1.0700
Biowin2 (Non-Linear Model) : 0.9988
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.9834 (weeks )
Biowin4 (Primary Survey Model) : 3.7698 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.7466
Biowin6 (MITI Non-Linear Model): 0.8658
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.7247
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): 0.377 Pa (0.00283 mm Hg)
Log Koa (Koawin est ): 6.810
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 7.95E-006
Octanol/air (Koa) model: 1.58E-006
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.000287
Mackay model : 0.000636
Octanol/air (Koa) model: 0.000127
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 12.9766 E-12 cm3/molecule-sec
Half-Life = 0.824 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 9.891 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
0.000461 (Junge-Pankow, Mackay avg)
0.000127 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 3439 L/kg (MCI method)
Log Koc: 3.536 (MCI method)
Koc : 1.686E+004 L/kg (Kow method)
Log Koc: 4.227 (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 v3.01):
Log BCF from regression-based method = 1.761 (BCF = 57.68 L/kg wet-wt)
Log Biotransformation Half-life (HL) = 0.2771 days (HL = 1.893 days)
Log BCF Arnot-Gobas method (upper trophic) = 2.864 (BCF = 731.5)
Log BAF Arnot-Gobas method (upper trophic) = 2.878 (BAF = 755.8)
log Kow used: 5.26 (estimated)
Volatilization from Water:
Henry LC: 0.0012 atm-m3/mole (estimated by Group SAR Method)
Half-Life from Model River: 2.108 hours
Half-Life from Model Lake : 140.2 hours (5.841 days)
Removal In Wastewater Treatment:
Total removal: 85.86 percent
Total biodegradation: 0.67 percent
Total sludge adsorption: 80.69 percent
Total to Air: 4.51 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 2.64 19.8 1000
Water 16.3 360 1000
Soil 79.3 720 1000
Sediment 1.75 3.24e+003 0
Persistence Time: 411 hr