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CAS Number: 2294-72-6
SMILES : C(#CCCCCC)CCCC
CHEM : 5-UNDECYNE
MOL FOR: C11 H20
MOL WT : 152.28
------------------------------ EPI SUMMARY (v4.11) --------------------------
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) = 5.03
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 200.25 (Adapted Stein & Brown method)
Melting Pt (deg C): 24.97 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.556 (Mean VP of Antoine & Grain methods)
VP (Pa, 25 deg C) : 74.1 (Mean VP of Antoine & Grain methods)
MP (exp database): -74.7 deg C
BP (exp database): 198.5 deg C
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 1.094
log Kow used: 5.03 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 2.9129 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Neutral Organics
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 7.81E-002 atm-m3/mole (7.92E+003 Pa-m3/mole)
Group Method: 1.09E-001 atm-m3/mole (1.11E+004 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: 1.018E-001 atm-m3/mole (1.032E+004 Pa-m3/mole)
VP: 0.556 mm Hg (source: MPBPVP)
WS: 1.09 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 5.03 (KowWin est)
Log Kaw used: 0.504 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 4.526
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.8919
Biowin2 (Non-Linear Model) : 0.9894
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 3.4593 (days-weeks )
Biowin4 (Primary Survey Model) : 4.1662 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.6058
Biowin6 (MITI Non-Linear Model): 0.7640
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.2234
Ready Biodegradability Prediction: YES
Hydrocarbon Biodegradation (BioHCwin v1.01):
LOG BioHC Half-Life (days) : 0.7608
BioHC Half-Life (days) : 5.7651
Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
Vapor pressure (liquid/subcooled): 68 Pa (0.51 mm Hg)
Log Koa (Koawin est ): 4.526
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 4.41E-008
Octanol/air (Koa) model: 8.24E-009
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 1.59E-006
Mackay model : 3.53E-006
Octanol/air (Koa) model: 6.59E-007
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 36.1690 E-12 cm3/molecule-sec
Half-Life = 0.296 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 3.549 Hrs
Ozone Reaction:
OVERALL Ozone Rate Constant = 0.003000 E-17 cm3/molecule-sec
Half-Life = 382.000 Days (at 7E11 mol/cm3)
Fraction sorbed to airborne particulates (phi):
2.56E-006 (Junge-Pankow, Mackay avg)
6.59E-007 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 2644 L/kg (MCI method)
Log Koc: 3.422 (MCI method)
Koc : 2.318E+004 L/kg (Kow method)
Log Koc: 4.365 (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 = 1.610 (BCF = 40.76 L/kg wet-wt)
Log Biotransformation Half-life (HL) = 0.3455 days (HL = 2.216 days)
Log BCF Arnot-Gobas method (upper trophic) = 2.921 (BCF = 833.8)
Log BAF Arnot-Gobas method (upper trophic) = 2.932 (BAF = 856)
log Kow used: 5.03 (estimated)
Volatilization from Water:
Henry LC: 0.109 atm-m3/mole (estimated by Group SAR Method)
Half-Life from Model River: 1.266 hours
Half-Life from Model Lake : 117.3 hours (4.887 days)
Removal In Wastewater Treatment (recommended maximum 95%):
Total removal: 98.46 percent
Total biodegradation: 0.18 percent
Total sludge adsorption: 50.61 percent
Total to Air: 47.66 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 6.89 7.09 1000
Water 50.2 208 1000
Soil 40.1 416 1000
Sediment 2.76 1.87e+003 0
Persistence Time: 97.3 hr