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CAS Number: 22910-60-7
SMILES : CCCCCCC=CCCCCCCCc1c(c(ccc1)O)C(=O)O
CHEM : 2-hydroxy-6-[(Z)-pentadec-8-enyl]benzoic acid
MOL FOR: C22 H34 O3
MOL WT : 346.51
------------------------------ 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) = 8.69
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 481.40 (Adapted Stein & Brown method)
Melting Pt (deg C): 203.91 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 1.47E-010 (Modified Grain method)
VP (Pa, 25 deg C) : 1.97E-008 (Modified Grain method)
Subcooled liquid VP: 1.15E-008 mm Hg (25 deg C, Mod-Grain method)
: 1.53E-006 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 0.0009282
log Kow used: 8.69 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 0.00018241 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Phenols-acid
Salicylic Acid-acid
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 7.28E-007 atm-m3/mole (7.38E-002 Pa-m3/mole)
Group Method: 2.18E-010 atm-m3/mole (2.21E-005 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: 7.221E-008 atm-m3/mole (7.316E-003 Pa-m3/mole)
VP: 1.47E-010 mm Hg (source: MPBPVP)
WS: 0.000928 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 8.69 (KowWin est)
Log Kaw used: -4.526 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 13.216
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 1.0383
Biowin2 (Non-Linear Model) : 0.9790
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.8012 (weeks )
Biowin4 (Primary Survey Model) : 3.5958 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.6478
Biowin6 (MITI Non-Linear Model): 0.6206
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.5158
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): 1.53E-006 Pa (1.15E-008 mm Hg)
Log Koa (Koawin est ): 13.216
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 1.96
Octanol/air (Koa) model: 4.04
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.986
Mackay model : 0.994
Octanol/air (Koa) model: 0.997
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 103.7903 E-12 cm3/molecule-sec [Cis-isomer]
OVERALL OH Rate Constant = 111.3903 E-12 cm3/molecule-sec [Trans-isomer]
Half-Life = 1.237 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
Half-Life = 1.152 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
Ozone Reaction:
OVERALL Ozone Rate Constant = 13.000000 E-17 cm3/molecule-sec [Cis-]
OVERALL Ozone Rate Constant = 20.000000 E-17 cm3/molecule-sec [Trans-]
Half-Life = 2.116 Hrs (at 7E11 mol/cm3) [Cis-isomer]
Half-Life = 1.375 Hrs (at 7E11 mol/cm3) [Trans-isomer]
Reaction With Nitrate Radicals May Be Important!
Fraction sorbed to airborne particulates (phi):
0.99 (Junge-Pankow, Mackay avg)
0.997 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 1.657E+005 L/kg (MCI method)
Log Koc: 5.219 (MCI method)
Koc : 1.347E+005 L/kg (Kow method)
Log Koc: 5.129 (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 = 1.000 (BCF = 10 L/kg wet-wt)
Log Biotransformation Half-life (HL) = 0.7299 days (HL = 5.369 days)
Log BCF Arnot-Gobas method (upper trophic) = 1.341 (BCF = 21.91)
Log BAF Arnot-Gobas method (upper trophic) = 3.015 (BAF = 1034)
log Kow used: 8.69 (estimated)
Volatilization from Water:
Henry LC: 7.28E-007 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 1499 hours (62.46 days)
Half-Life from Model Lake : 1.651E+004 hours (687.9 days)
Removal In Wastewater Treatment:
Total removal: 94.03 percent
Total biodegradation: 0.78 percent
Total sludge adsorption: 93.25 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 0.104 1.14 1000
Water 22.8 360 1000
Soil 72.8 720 1000
Sediment 4.34 3.24e+003 0
Persistence Time: 495 hr