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CAS Number: 61781-98-4
SMILES : CCCCCCC1CCC(O1)CCCCCCCC(=O)O
CHEM :
MOL FOR: C18 H34 O3
MOL WT : 298.47
------------------------------ 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) = 6.43
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 397.52 (Adapted Stein & Brown method)
Melting Pt (deg C): 142.16 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 6.24E-007 (Modified Grain method)
VP (Pa, 25 deg C) : 8.32E-005 (Modified Grain method)
Subcooled liquid VP: 9.55E-006 mm Hg (25 deg C, Mod-Grain method)
: 0.00127 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 0.1007
log Kow used: 6.43 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 0.49577 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Neutral Organics-acid
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 2.49E-008 atm-m3/mole (2.53E-003 Pa-m3/mole)
Group Method: 2.50E-008 atm-m3/mole (2.54E-003 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: 2.434E-006 atm-m3/mole (2.466E-001 Pa-m3/mole)
VP: 6.24E-007 mm Hg (source: MPBPVP)
WS: 0.101 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 6.43 (KowWin est)
Log Kaw used: -5.992 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 12.422
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.4392
Biowin2 (Non-Linear Model) : 0.1023
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 3.1939 (weeks )
Biowin4 (Primary Survey Model) : 4.0620 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.6646
Biowin6 (MITI Non-Linear Model): 0.5803
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.5191
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): 0.00127 Pa (9.55E-006 mm Hg)
Log Koa (Koawin est ): 12.422
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 0.00236
Octanol/air (Koa) model: 0.649
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.0784
Mackay model : 0.159
Octanol/air (Koa) model: 0.981
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 41.5536 E-12 cm3/molecule-sec
Half-Life = 0.257 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 3.089 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
0.119 (Junge-Pankow, Mackay avg)
0.981 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 2696 L/kg (MCI method)
Log Koc: 3.431 (MCI method)
Koc : 4186 L/kg (Kow method)
Log Koc: 3.622 (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 = 1.750 (BCF = 56.23 L/kg wet-wt)
Log Biotransformation Half-life (HL) = 0.8175 days (HL = 6.569 days)
Log BCF Arnot-Gobas method (upper trophic) = 3.213 (BCF = 1634)
Log BAF Arnot-Gobas method (upper trophic) = 3.968 (BAF = 9280)
log Kow used: 6.43 (estimated)
Volatilization from Water:
Henry LC: 2.49E-008 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 4.062E+004 hours (1693 days)
Half-Life from Model Lake : 4.433E+005 hours (1.847E+004 days)
Removal In Wastewater Treatment:
Total removal: 93.33 percent
Total biodegradation: 0.77 percent
Total sludge adsorption: 92.55 percent
Total to Air: 0.00 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.252 6.18 1000
Water 19.5 360 1000
Soil 78.8 720 1000
Sediment 1.48 3.24e+003 0
Persistence Time: 610 hr