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CAS Number: 57818-39-0
SMILES : CCCCCc1cc(c(o1)CCCCCCCCC(=O)O)C
CHEM : 9-(3-methyl-5-pentylfuran-2-yl)nonanoic acid
MOL FOR: C19 H32 O3
MOL WT : 308.47
------------------------------ EPI SUMMARY (v4.00) --------------------------
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 v1.67 estimate) = 7.66
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 411.23 (Adapted Stein & Brown method)
Melting Pt (deg C): 155.59 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 2.05E-007 (Modified Grain method)
VP (Pa, 25 deg C) : 2.73E-005 (Modified Grain method)
Subcooled liquid VP: 4.43E-006 mm Hg (25 deg C, Mod-Grain method)
: 0.00059 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 0.0078
log Kow used: 7.66 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 0.017518 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Neutral Organics-acid
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 1.21E-006 atm-m3/mole (1.23E-001 Pa-m3/mole)
Group Method: Incomplete
For Henry LC Comparison Purposes:
User-Entered Henry LC: not entered
Henrys LC [via VP/WSol estimate using User-Entered or Estimated values]:
HLC: 1.067E-005 atm-m3/mole (1.081E+000 Pa-m3/mole)
VP: 2.05E-007 mm Hg (source: MPBPVP)
WS: 0.0078 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 7.66 (KowWin est)
Log Kaw used: -4.306 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 11.966
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.9458
Biowin2 (Non-Linear Model) : 0.9451
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.9559 (weeks )
Biowin4 (Primary Survey Model) : 3.8517 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.4085
Biowin6 (MITI Non-Linear Model): 0.3203
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.1747
Ready Biodegradability Prediction: NO
Hydrocarbon Biodegradation (BioHCwin v1.01):
Structure incompatible with current estimation method!
Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
Vapor pressure (liquid/subcooled): 0.000591 Pa (4.43E-006 mm Hg)
Log Koa (Koawin est ): 11.966
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 0.00508
Octanol/air (Koa) model: 0.227
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.155
Mackay model : 0.289
Octanol/air (Koa) model: 0.948
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 216.4357 E-12 cm3/molecule-sec
Half-Life = 0.049 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 0.593 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Reaction With Nitrate Radicals May Be Important!
Fraction sorbed to airborne particulates (phi):
0.222 (Junge-Pankow, Mackay avg)
0.948 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 3.284E+004 L/kg (MCI method)
Log Koc: 4.516 (MCI method)
Koc : 2.47E+004 L/kg (Kow method)
Log Koc: 4.393 (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 v3.00):
Log BCF from regression-based method = 1.750 (BCF = 56.23 L/kg wet-wt)
Log Biotransformation Half-life (HL) = 0.6112 days (HL = 4.085 days)
Log BCF Arnot-Gobas method (upper trophic) = 2.197 (BCF = 157.3)
Log BAF Arnot-Gobas method (upper trophic) = 3.447 (BAF = 2798)
log Kow used: 7.66 (estimated)
Volatilization from Water:
Henry LC: 1.21E-006 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 851.6 hours (35.48 days)
Half-Life from Model Lake : 9438 hours (393.2 days)
Removal In Wastewater Treatment:
Total removal: 93.99 percent
Total biodegradation: 0.78 percent
Total sludge adsorption: 93.22 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 0.112 1.19 1000
Water 22.5 360 1000
Soil 70.7 720 1000
Sediment 6.61 3.24e+003 0
Persistence Time: 495 hr