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CAS Number: 22331-09-5
SMILES : CC(CCCC)CCCCCCCCCCCCCCCCCC
CHEM :
MOL FOR: C24 H50
MOL WT : 338.67
------------------------------ 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) = 12.05
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 373.84 (Adapted Stein & Brown method)
Melting Pt (deg C): 80.22 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 2.35E-005 (Modified Grain method)
VP (Pa, 25 deg C) : 0.00313 (Modified Grain method)
Subcooled liquid VP: 7.9E-005 mm Hg (25 deg C, Mod-Grain method)
: 0.0105 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 1.069e-007
log Kow used: 12.05 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 3.3867e-007 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Neutral Organics
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 2.80E+002 atm-m3/mole (2.84E+007 Pa-m3/mole)
Group Method: 1.02E+003 atm-m3/mole (1.03E+008 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: 9.796E+001 atm-m3/mole (9.926E+006 Pa-m3/mole)
VP: 2.35E-005 mm Hg (source: MPBPVP)
WS: 1.07E-007 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 12.05 (KowWin est)
Log Kaw used: 4.059 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 7.991
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.8032
Biowin2 (Non-Linear Model) : 0.8684
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 3.0474 (weeks )
Biowin4 (Primary Survey Model) : 3.8973 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.6435
Biowin6 (MITI Non-Linear Model): 0.7854
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.3159
Ready Biodegradability Prediction: YES
Hydrocarbon Biodegradation (BioHCwin v1.01):
LOG BioHC Half-Life (days) : 1.8181
BioHC Half-Life (days) : 65.7847
Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
Vapor pressure (liquid/subcooled): 0.0105 Pa (7.9E-005 mm Hg)
Log Koa (Koawin est ): 7.991
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 0.000285
Octanol/air (Koa) model: 2.4E-005
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.0102
Mackay model : 0.0223
Octanol/air (Koa) model: 0.00192
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 31.1694 E-12 cm3/molecule-sec
Half-Life = 0.343 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 4.118 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
0.0162 (Junge-Pankow, Mackay avg)
0.00192 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 5.693E+006 L/kg (MCI method)
Log Koc: 6.755 (MCI method)
Koc : 2.869E+010 L/kg (Kow method)
Log Koc: 10.458 (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 = 1.647 (BCF = 44.4 L/kg wet-wt)
Log Biotransformation Half-life (HL) = 2.3953 days (HL = 248.5 days)
Log BCF Arnot-Gobas method (upper trophic) = 0.068 (BCF = 1.169)
Log BAF Arnot-Gobas method (upper trophic) = 2.995 (BAF = 988.8)
log Kow used: 12.05 (estimated)
Volatilization from Water:
Henry LC: 280 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 1.878 hours
Half-Life from Model Lake : 174.8 hours (7.283 days)
Removal In Wastewater Treatment:
Total removal: 94.06 percent
Total biodegradation: 0.78 percent
Total sludge adsorption: 93.10 percent
Total to Air: 0.18 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 4.26 8.24 1000
Water 72.3 360 1000
Soil 23.2 720 1000
Sediment 0.217 3.24e+003 0
Persistence Time: 158 hr