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CAS Number: 18787-66-1
SMILES : CCCCCCCCCCCCC(=O)CC
CHEM :
MOL FOR: C15 H30 O1
MOL WT : 226.41
------------------------------ 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) = 5.66
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 291.95 (Adapted Stein & Brown method)
Melting Pt (deg C): 46.20 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.00344 (Modified Grain method)
VP (Pa, 25 deg C) : 0.459 (Modified Grain method)
Subcooled liquid VP: 0.00538 mm Hg (25 deg C, Mod-Grain method)
: 0.717 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 0.4683
log Kow used: 5.66 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 0.37497 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Neutral Organics
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 1.48E-003 atm-m3/mole (1.50E+002 Pa-m3/mole)
Group Method: 2.50E-003 atm-m3/mole (2.54E+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: 2.188E-003 atm-m3/mole (2.217E+002 Pa-m3/mole)
VP: 0.00344 mm Hg (source: MPBPVP)
WS: 0.468 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 5.66 (KowWin est)
Log Kaw used: -1.218 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 6.878
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.7550
Biowin2 (Non-Linear Model) : 0.7657
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.9747 (weeks )
Biowin4 (Primary Survey Model) : 3.7679 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.7501
Biowin6 (MITI Non-Linear Model): 0.8824
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.2792
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): 0.717 Pa (0.00538 mm Hg)
Log Koa (Koawin est ): 6.878
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 4.18E-006
Octanol/air (Koa) model: 1.85E-006
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.000151
Mackay model : 0.000334
Octanol/air (Koa) model: 0.000148
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 19.1934 E-12 cm3/molecule-sec
Half-Life = 0.557 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 6.687 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
0.000243 (Junge-Pankow, Mackay avg)
0.000148 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 3476 L/kg (MCI method)
Log Koc: 3.541 (MCI method)
Koc : 1.784E+004 L/kg (Kow method)
Log Koc: 4.251 (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 = 2.026 (BCF = 106.2 L/kg wet-wt)
Log Biotransformation Half-life (HL) = 0.2559 days (HL = 1.802 days)
Log BCF Arnot-Gobas method (upper trophic) = 2.830 (BCF = 676.9)
Log BAF Arnot-Gobas method (upper trophic) = 2.862 (BAF = 728.1)
log Kow used: 5.66 (estimated)
Volatilization from Water:
Henry LC: 0.0025 atm-m3/mole (estimated by Group SAR Method)
Half-Life from Model River: 1.888 hours
Half-Life from Model Lake : 146.8 hours (6.115 days)
Removal In Wastewater Treatment:
Total removal: 90.87 percent
Total biodegradation: 0.70 percent
Total sludge adsorption: 86.38 percent
Total to Air: 3.78 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 2.15 13.4 1000
Water 16.8 360 1000
Soil 79.3 720 1000
Sediment 1.79 3.24e+003 0
Persistence Time: 387 hr