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CAS Number: 63095-34-1
SMILES : C(#N)CCOCCCCCCCCCC=C
CHEM : Propanenitrile, 3-(10-undecenyloxy)-
MOL FOR: C14 H25 N1 O1
MOL WT : 223.36
------------------------------ 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) = 4.35
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 320.80 (Adapted Stein & Brown method)
Melting Pt (deg C): 66.75 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.000261 (Modified Grain method)
VP (Pa, 25 deg C) : 0.0348 (Modified Grain method)
Subcooled liquid VP: 0.000642 mm Hg (25 deg C, Mod-Grain method)
: 0.0856 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 3.428
log Kow used: 4.35 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 8.4817 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Neutral Organics
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 6.01E-006 atm-m3/mole (6.09E-001 Pa-m3/mole)
Group Method: 5.73E-007 atm-m3/mole (5.81E-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: 2.238E-005 atm-m3/mole (2.267E+000 Pa-m3/mole)
VP: 0.000261 mm Hg (source: MPBPVP)
WS: 3.43 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 4.35 (KowWin est)
Log Kaw used: -3.610 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 7.960
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.6008
Biowin2 (Non-Linear Model) : 0.7411
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.6145 (weeks-months)
Biowin4 (Primary Survey Model) : 3.4505 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.6829
Biowin6 (MITI Non-Linear Model): 0.7339
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.6442
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): 0.0856 Pa (0.000642 mm Hg)
Log Koa (Koawin est ): 7.960
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 3.5E-005
Octanol/air (Koa) model: 2.24E-005
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.00126
Mackay model : 0.0028
Octanol/air (Koa) model: 0.00179
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 48.2606 E-12 cm3/molecule-sec
Half-Life = 0.222 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 2.660 Hrs
Ozone Reaction:
OVERALL Ozone Rate Constant = 1.200000 E-17 cm3/molecule-sec
Half-Life = 0.955 Days (at 7E11 mol/cm3)
Half-Life = 22.920 Hrs
Fraction sorbed to airborne particulates (phi):
0.00203 (Junge-Pankow, Mackay avg)
0.00179 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 1535 L/kg (MCI method)
Log Koc: 3.186 (MCI method)
Koc : 4293 L/kg (Kow method)
Log Koc: 3.633 (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 = 1.166 (BCF = 14.65 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.0779 days (HL = 0.8358 days)
Log BCF Arnot-Gobas method (upper trophic) = 2.487 (BCF = 307)
Log BAF Arnot-Gobas method (upper trophic) = 2.487 (BAF = 307.2)
log Kow used: 4.35 (estimated)
Volatilization from Water:
Henry LC: 5.73E-007 atm-m3/mole (estimated by Group SAR Method)
Half-Life from Model River: 1529 hours (63.69 days)
Half-Life from Model Lake : 1.68E+004 hours (700 days)
Removal In Wastewater Treatment:
Total removal: 47.98 percent
Total biodegradation: 0.46 percent
Total sludge adsorption: 47.51 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 0.177 4.32 1000
Water 17.7 900 1000
Soil 80.6 1.8e+003 1000
Sediment 1.53 8.1e+003 0
Persistence Time: 1.08e+003 hr