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CAS Number: 21643-38-9
SMILES : O=C(O)c(ccc(c1)CCCCCC)c1
CHEM : Benzoic acid, 4-hexyl-
MOL FOR: C13 H18 O2
MOL WT : 206.29
------------------------------ 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) = 4.88
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 338.35 (Adapted Stein & Brown method)
Melting Pt (deg C): 110.15 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 3.62E-005 (Modified Grain method)
VP (Pa, 25 deg C) : 0.00483 (Modified Grain method)
Subcooled liquid VP: 0.000249 mm Hg (25 deg C, Mod-Grain method)
: 0.0332 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 2.777
log Kow used: 4.88 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 1.5515 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 : 4.93E-007 atm-m3/mole (5.00E-002 Pa-m3/mole)
Group Method: 3.01E-007 atm-m3/mole (3.05E-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: 3.538E-006 atm-m3/mole (3.585E-001 Pa-m3/mole)
VP: 3.62E-005 mm Hg (source: MPBPVP)
WS: 2.78 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 4.88 (KowWin est)
Log Kaw used: -4.696 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 9.576
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.9893
Biowin2 (Non-Linear Model) : 0.9928
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 3.0547 (weeks )
Biowin4 (Primary Survey Model) : 3.7584 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.6507
Biowin6 (MITI Non-Linear Model): 0.7519
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.3048
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): 0.0332 Pa (0.000249 mm Hg)
Log Koa (Koawin est ): 9.576
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 9.04E-005
Octanol/air (Koa) model: 0.000925
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.00325
Mackay model : 0.00718
Octanol/air (Koa) model: 0.0689
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 9.0181 E-12 cm3/molecule-sec
Half-Life = 1.186 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 14.233 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
0.00522 (Junge-Pankow, Mackay avg)
0.0689 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 558.8 L/kg (MCI method)
Log Koc: 2.747 (MCI method)
Koc : 716.1 L/kg (Kow method)
Log Koc: 2.855 (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 = 0.500 (BCF = 3.162 L/kg wet-wt)
Log Biotransformation Half-life (HL) = 0.2882 days (HL = 1.942 days)
Log BCF Arnot-Gobas method (upper trophic) = 2.860 (BCF = 724.7)
Log BAF Arnot-Gobas method (upper trophic) = 2.866 (BAF = 735.3)
log Kow used: 4.88 (estimated)
Volatilization from Water:
Henry LC: 3.01E-007 atm-m3/mole (estimated by Group SAR Method)
Half-Life from Model River: 2795 hours (116.5 days)
Half-Life from Model Lake : 3.061E+004 hours (1276 days)
Removal In Wastewater Treatment:
Total removal: 73.54 percent
Total biodegradation: 0.65 percent
Total sludge adsorption: 72.89 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 1.44 28.5 1000
Water 22.5 360 1000
Soil 75.6 720 1000
Sediment 0.484 3.24e+003 0
Persistence Time: 531 hr