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CAS Number: 2499-95-8
SMILES : O=C(OCCCCCC)C=C
CHEM : 2-Propenoic acid, hexyl ester
MOL FOR: C9 H16 O2
MOL WT : 156.23
------------------------------ 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) = 3.18
Log Kow (Exper. database match) = 3.33
Exper. Ref: BIOBYTE STARLIST (2009)
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 189.31 (Adapted Stein & Brown method)
Melting Pt (deg C): -22.26 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.613 (Mean VP of Antoine & Grain methods)
VP (Pa, 25 deg C) : 81.7 (Mean VP of Antoine & Grain methods)
MP (exp database): -45 deg C
BP (exp database): 88-90 @ 24 mm Hg deg C
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 102
log Kow used: 3.33 (expkow database)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 147.53 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Acrylates
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 3.81E-004 atm-m3/mole (3.86E+001 Pa-m3/mole)
Group Method: 2.50E-004 atm-m3/mole (2.54E+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: 1.235E-003 atm-m3/mole (1.252E+002 Pa-m3/mole)
VP: 0.613 mm Hg (source: MPBPVP)
WS: 102 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 3.33 (exp database)
Log Kaw used: -1.808 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 5.138
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.9558
Biowin2 (Non-Linear Model) : 0.9988
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 3.2925 (days-weeks )
Biowin4 (Primary Survey Model) : 4.1204 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.8572
Biowin6 (MITI Non-Linear Model): 0.9379
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.5200
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): 74.4 Pa (0.558 mm Hg)
Log Koa (Koawin est ): 5.138
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 4.03E-008
Octanol/air (Koa) model: 3.37E-008
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 1.46E-006
Mackay model : 3.23E-006
Octanol/air (Koa) model: 2.7E-006
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 16.5984 E-12 cm3/molecule-sec
Half-Life = 0.644 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 7.733 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):
2.34E-006 (Junge-Pankow, Mackay avg)
2.7E-006 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 117.5 L/kg (MCI method)
Log Koc: 2.070 (MCI method)
Koc : 502.8 L/kg (Kow method)
Log Koc: 2.701 (Kow method)
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:
Total Kb for pH > 8 at 25 deg C : 2.071E-002 L/mol-sec
Kb Half-Life at pH 8: 1.061 years
Kb Half-Life at pH 7: 10.607 years
(Total Kb applies only to esters, carbmates, alkyl halides)
Bioaccumulation Estimates (BCFBAF v3.01):
Log BCF from regression-based method = 1.864 (BCF = 73.14 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.9781 days (HL = 0.1052 days)
Log BCF Arnot-Gobas method (upper trophic) = 1.569 (BCF = 37.04)
Log BAF Arnot-Gobas method (upper trophic) = 1.569 (BAF = 37.04)
log Kow used: 3.33 (expkow database)
Volatilization from Water:
Henry LC: 0.00025 atm-m3/mole (estimated by Group SAR Method)
Half-Life from Model River: 4.203 hours
Half-Life from Model Lake : 150.7 hours (6.277 days)
Removal In Wastewater Treatment:
Total removal: 18.87 percent
Total biodegradation: 0.14 percent
Total sludge adsorption: 9.05 percent
Total to Air: 9.68 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 3.41 14.1 1000
Water 27 208 1000
Soil 69.4 416 1000
Sediment 0.15 1.87e+003 0
Persistence Time: 230 hr