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CAS Number: 2499-59-4
SMILES : O=C(OCCCCCCCC)C=C
CHEM : 2-Propenoic acid, octyl ester
MOL FOR: C11 H20 O2
MOL WT : 184.28
------------------------------ EPI SUMMARY (v4.11) --------------------------
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) = 4.17
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 228.28 (Adapted Stein & Brown method)
Melting Pt (deg C): 0.39 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.0855 (Mean VP of Antoine & Grain methods)
VP (Pa, 25 deg C) : 11.4 (Mean VP of Antoine & Grain methods)
VP (exp database): 1.02E-01 mm Hg (1.36E+001 Pa) at 25 deg C
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 14.54
log Kow used: 4.17 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 14.674 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Acrylates
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 6.72E-004 atm-m3/mole (6.81E+001 Pa-m3/mole)
Group Method: 4.99E-004 atm-m3/mole (5.06E+001 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: 1.426E-003 atm-m3/mole (1.445E+002 Pa-m3/mole)
VP: 0.0855 mm Hg (source: MPBPVP)
WS: 14.5 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 4.17 (KowWin est)
Log Kaw used: -1.561 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 5.731
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.9424
Biowin2 (Non-Linear Model) : 0.9982
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 3.2305 (weeks )
Biowin4 (Primary Survey Model) : 4.0799 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.8725
Biowin6 (MITI Non-Linear Model): 0.9407
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.5720
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): 13.6 Pa (0.102 mm Hg)
Log Koa (Koawin est ): 5.731
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 2.21E-007
Octanol/air (Koa) model: 1.32E-007
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 7.97E-006
Mackay model : 1.76E-005
Octanol/air (Koa) model: 1.06E-005
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 19.4245 E-12 cm3/molecule-sec
Half-Life = 0.551 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 6.608 Hrs
Ozone Reaction:
OVERALL Ozone Rate Constant = 0.175000 E-17 cm3/molecule-sec
Half-Life = 6.549 Days (at 7E11 mol/cm3)
Fraction sorbed to airborne particulates (phi):
1.28E-005 (Junge-Pankow, Mackay avg)
1.06E-005 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 390.2 L/kg (MCI method)
Log Koc: 2.591 (MCI method)
Koc : 1466 L/kg (Kow method)
Log Koc: 3.166 (Kow method)
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:
Total Kb for pH > 8 at 25 deg C : 9.224E-003 L/mol-sec
Kb Half-Life at pH 8: 2.381 years
Kb Half-Life at pH 7: 23.812 years
(Total Kb applies only to esters, carbmates, alkyl halides)
Bioaccumulation Estimates (BCFBAF v3.01):
Log BCF from regression-based method = 1.041 (BCF = 10.99 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.7448 days (HL = 0.18 days)
Log BCF Arnot-Gobas method (upper trophic) = 1.866 (BCF = 73.44)
Log BAF Arnot-Gobas method (upper trophic) = 1.866 (BAF = 73.44)
log Kow used: 4.17 (estimated)
Volatilization from Water:
Henry LC: 0.000499 atm-m3/mole (estimated by Group SAR Method)
Half-Life from Model River: 2.978 hours
Half-Life from Model Lake : 146.3 hours (6.096 days)
Removal In Wastewater Treatment:
Total removal: 47.21 percent
Total biodegradation: 0.34 percent
Total sludge adsorption: 35.64 percent
Total to Air: 11.24 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 2.14 12.2 1000
Water 20.6 360 1000
Soil 76.9 720 1000
Sediment 0.331 3.24e+003 0
Persistence Time: 360 hr