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CAS Number: 2980-69-0
SMILES : CCCCCCCC(C)CCC
CHEM : UNDECANE, 4-METHYL-
MOL FOR: C12 H26
MOL WT : 170.34
------------------------------ 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) = 6.16
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 193.70 (Adapted Stein & Brown method)
Melting Pt (deg C): -31.86 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.697 (Mean VP of Antoine & Grain methods)
VP (Pa, 25 deg C) : 93 (Mean VP of Antoine & Grain methods)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 0.09742
log Kow used: 6.16 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 0.015515 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Neutral Organics
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 9.35E+000 atm-m3/mole (9.47E+005 Pa-m3/mole)
Group Method: 1.62E+001 atm-m3/mole (1.64E+006 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: 1.604E+000 atm-m3/mole (1.625E+005 Pa-m3/mole)
VP: 0.697 mm Hg (source: MPBPVP)
WS: 0.0974 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 6.16 (KowWin est)
Log Kaw used: 2.582 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 3.578
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.7749
Biowin2 (Non-Linear Model) : 0.9194
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 3.1211 (weeks )
Biowin4 (Primary Survey Model) : 3.8710 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.5513
Biowin6 (MITI Non-Linear Model): 0.7316
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.3217
Ready Biodegradability Prediction: YES
Hydrocarbon Biodegradation (BioHCwin v1.01):
LOG BioHC Half-Life (days) : 1.0213
BioHC Half-Life (days) : 10.5030
Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
Vapor pressure (liquid/subcooled): 85.2 Pa (0.639 mm Hg)
Log Koa (Koawin est ): 3.578
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 3.52E-008
Octanol/air (Koa) model: 9.29E-010
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 1.27E-006
Mackay model : 2.82E-006
Octanol/air (Koa) model: 7.43E-008
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 14.2128 E-12 cm3/molecule-sec
Half-Life = 0.753 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 9.031 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
2.04E-006 (Junge-Pankow, Mackay avg)
7.43E-008 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 4242 L/kg (MCI method)
Log Koc: 3.628 (MCI method)
Koc : 2.218E+005 L/kg (Kow method)
Log Koc: 5.346 (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 = 2.358 (BCF = 227.9 L/kg wet-wt)
Log Biotransformation Half-life (HL) = 0.6914 days (HL = 4.913 days)
Log BCF Arnot-Gobas method (upper trophic) = 3.173 (BCF = 1490)
Log BAF Arnot-Gobas method (upper trophic) = 3.580 (BAF = 3800)
log Kow used: 6.16 (estimated)
Volatilization from Water:
Henry LC: 9.35 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 1.332 hours
Half-Life from Model Lake : 124 hours (5.165 days)
Removal In Wastewater Treatment (recommended maximum 95%):
Total removal: 99.94 percent
Total biodegradation: 0.18 percent
Total sludge adsorption: 59.15 percent
Total to Air: 40.61 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 18.8 18.1 1000
Water 70.8 360 1000
Soil 1.74 720 1000
Sediment 8.69 3.24e+003 0
Persistence Time: 89.3 hr