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CAS Number: 111937-03-2
SMILES : CCCCCCCCCCCCCCCCOC(=O)CC(C)CC(C)CC
CHEM : Isononanoic acid, C16-18-alkyl esters
MOL FOR: C25 H50 O2
MOL WT : 382.68
------------------------------ 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) = 11.03
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 404.62 (Adapted Stein & Brown method)
Melting Pt (deg C): 116.64 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 7.96E-007 (Modified Grain method)
VP (Pa, 25 deg C) : 0.000106 (Modified Grain method)
Subcooled liquid VP: 6.42E-006 mm Hg (25 deg C, Mod-Grain method)
: 0.000856 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 1.49e-006
log Kow used: 11.03 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 2.508e-006 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Esters
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 8.93E-002 atm-m3/mole (9.05E+003 Pa-m3/mole)
Group Method: 3.22E-001 atm-m3/mole (3.27E+004 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: 2.690E-001 atm-m3/mole (2.726E+004 Pa-m3/mole)
VP: 7.96E-007 mm Hg (source: MPBPVP)
WS: 1.49E-006 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 11.03 (KowWin est)
Log Kaw used: 0.562 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 10.468
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.8480
Biowin2 (Non-Linear Model) : 0.9706
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.7921 (weeks )
Biowin4 (Primary Survey Model) : 3.7937 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.7072
Biowin6 (MITI Non-Linear Model): 0.8225
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.5080
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): 0.000856 Pa (6.42E-006 mm Hg)
Log Koa (Koawin est ): 10.468
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 0.0035
Octanol/air (Koa) model: 0.00721
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.112
Mackay model : 0.219
Octanol/air (Koa) model: 0.366
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 30.8137 E-12 cm3/molecule-sec
Half-Life = 0.347 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 4.165 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
0.166 (Junge-Pankow, Mackay avg)
0.366 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 1.348E+006 L/kg (MCI method)
Log Koc: 6.130 (MCI method)
Koc : 9.131E+006 L/kg (Kow method)
Log Koc: 6.961 (Kow method)
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:
Total Kb for pH > 8 at 25 deg C : 6.369E-003 L/mol-sec
Kb Half-Life at pH 8: 3.448 years
Kb Half-Life at pH 7: 34.482 years
(Total Kb applies only to esters, carbmates, alkyl halides)
Bioaccumulation Estimates (BCFBAF v3.01):
Log BCF from regression-based method = 1.553 (BCF = 35.7 L/kg wet-wt)
Log Biotransformation Half-life (HL) = 1.1786 days (HL = 15.09 days)
Log BCF Arnot-Gobas method (upper trophic) = 0.066 (BCF = 1.164)
Log BAF Arnot-Gobas method (upper trophic) = 1.906 (BAF = 80.56)
log Kow used: 11.03 (estimated)
Volatilization from Water:
Henry LC: 0.322 atm-m3/mole (estimated by Group SAR Method)
Half-Life from Model River: 2 hours
Half-Life from Model Lake : 185.8 hours (7.744 days)
Removal In Wastewater Treatment:
Total removal: 94.04 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 0.774 8.33 1000
Water 24.7 360 1000
Soil 74.3 720 1000
Sediment 0.183 3.24e+003 0
Persistence Time: 463 hr