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CAS Number: 14476-38-1
SMILES : O=C(CCCCCCCCC)CCCCCCC
CHEM :
MOL FOR: C17 H34 O1
MOL WT : 254.46
------------------------------ 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) = 6.64
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 320.49 (Adapted Stein & Brown method)
Melting Pt (deg C): 65.80 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.0221 (Modified Grain method)
VP (Pa, 25 deg C) : 2.95 (Modified Grain method)
MP (exp database): 53 deg C
BP (exp database): 251.5 deg C
Subcooled liquid VP: 0.0401 mm Hg (25 deg C, Mod-Grain method)
: 5.35 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 0.04767
log Kow used: 6.64 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 0.035538 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Neutral Organics
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 2.62E-003 atm-m3/mole (2.65E+002 Pa-m3/mole)
Group Method: 4.99E-003 atm-m3/mole (5.06E+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: 1.552E-001 atm-m3/mole (1.573E+004 Pa-m3/mole)
VP: 0.0221 mm Hg (source: MPBPVP)
WS: 0.0477 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 6.64 (KowWin est)
Log Kaw used: -0.970 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 7.610
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.8501
Biowin2 (Non-Linear Model) : 0.9328
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 3.2110 (weeks )
Biowin4 (Primary Survey Model) : 3.9965 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.7655
Biowin6 (MITI Non-Linear Model): 0.8874
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.0135
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): 5.35 Pa (0.0401 mm Hg)
Log Koa (Koawin est ): 7.610
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 5.61E-007
Octanol/air (Koa) model: 1E-005
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 2.03E-005
Mackay model : 4.49E-005
Octanol/air (Koa) model: 0.000799
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 24.6206 E-12 cm3/molecule-sec
Half-Life = 0.434 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 5.213 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
3.26E-005 (Junge-Pankow, Mackay avg)
0.000799 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 1.155E+004 L/kg (MCI method)
Log Koc: 4.062 (MCI method)
Koc : 6.216E+004 L/kg (Kow method)
Log Koc: 4.793 (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 = 2.674 (BCF = 472.1 L/kg wet-wt)
Log Biotransformation Half-life (HL) = 0.5683 days (HL = 3.701 days)
Log BCF Arnot-Gobas method (upper trophic) = 2.892 (BCF = 780.1)
Log BAF Arnot-Gobas method (upper trophic) = 3.448 (BAF = 2803)
log Kow used: 6.64 (estimated)
Volatilization from Water:
Henry LC: 0.00499 atm-m3/mole (estimated by Group SAR Method)
Half-Life from Model River: 1.815 hours
Half-Life from Model Lake : 153.6 hours (6.398 days)
Removal In Wastewater Treatment:
Total removal: 93.73 percent
Total biodegradation: 0.76 percent
Total sludge adsorption: 92.12 percent
Total to Air: 0.85 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 1.54 10.4 1000
Water 16.4 360 1000
Soil 77.5 720 1000
Sediment 4.61 3.24e+003 0
Persistence Time: 415 hr