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CAS Number: 16309-18-5
SMILES : CCCCCCCCCCOC(=O)c1ccccc1O
CHEM : decyl 2-hydroxybenzoate
MOL FOR: C17 H26 O3
MOL WT : 278.39
------------------------------ 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) = 7.02
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 375.15 (Adapted Stein & Brown method)
Melting Pt (deg C): 126.20 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 7.69E-007 (Modified Grain method)
VP (Pa, 25 deg C) : 0.000103 (Modified Grain method)
Subcooled liquid VP: 7.86E-006 mm Hg (25 deg C, Mod-Grain method)
: 0.00105 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 0.0625
log Kow used: 7.02 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 0.1142 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Esters
Phenols
Salicylates
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 5.82E-005 atm-m3/mole (5.90E+000 Pa-m3/mole)
Group Method: 4.77E-008 atm-m3/mole (4.83E-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: 4.507E-006 atm-m3/mole (4.567E-001 Pa-m3/mole)
VP: 7.69E-007 mm Hg (source: MPBPVP)
WS: 0.0625 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 7.02 (KowWin est)
Log Kaw used: -2.624 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 9.644
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 1.0134
Biowin2 (Non-Linear Model) : 0.9972
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 3.0789 (weeks )
Biowin4 (Primary Survey Model) : 3.9838 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.7699
Biowin6 (MITI Non-Linear Model): 0.8568
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.5435
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): 0.00105 Pa (7.86E-006 mm Hg)
Log Koa (Koawin est ): 9.644
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 0.00286
Octanol/air (Koa) model: 0.00108
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.0937
Mackay model : 0.186
Octanol/air (Koa) model: 0.0796
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 23.9591 E-12 cm3/molecule-sec
Half-Life = 0.446 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 5.357 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Reaction With Nitrate Radicals May Be Important!
Fraction sorbed to airborne particulates (phi):
0.14 (Junge-Pankow, Mackay avg)
0.0796 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 1.952E+004 L/kg (MCI method)
Log Koc: 4.291 (MCI method)
Koc : 8.116E+004 L/kg (Kow method)
Log Koc: 4.909 (Kow method)
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:
Total Kb for pH > 8 at 25 deg C : 1.427E-002 L/mol-sec
Kb Half-Life at pH 8: 1.539 years
Kb Half-Life at pH 7: 15.388 years
(Total Kb applies only to esters, carbmates, alkyl halides)
Bioaccumulation Estimates (BCFBAF v3.00):
Log BCF from regression-based method = 3.516 (BCF = 3281 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.1909 days (HL = 0.6443 days)
Log BCF Arnot-Gobas method (upper trophic) = 1.928 (BCF = 84.63)
Log BAF Arnot-Gobas method (upper trophic) = 2.002 (BAF = 100.4)
log Kow used: 7.02 (estimated)
Volatilization from Water:
Henry LC: 5.82E-005 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 18.49 hours
Half-Life from Model Lake : 341.6 hours (14.23 days)
Removal In Wastewater Treatment:
Total removal: 93.85 percent
Total biodegradation: 0.78 percent
Total sludge adsorption: 93.07 percent
Total to Air: 0.01 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.926 10.7 1000
Water 20.1 360 1000
Soil 71.4 720 1000
Sediment 7.57 3.24e+003 0
Persistence Time: 504 hr