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CAS Number: 142-09-6
SMILES : O=C(OCCCCCC)C(=C)C
CHEM : 2-Propenoic acid, 2-methyl-, hexyl ester
MOL FOR: C10 H18 O2
MOL WT : 170.25
------------------------------ 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) = 3.73
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 203.90 (Adapted Stein & Brown method)
Melting Pt (deg C): -19.35 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.297 (Mean VP of Antoine & Grain methods)
VP (Pa, 25 deg C) : 39.6 (Mean VP of Antoine & Grain methods)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 39.97
log Kow used: 3.73 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 76.726 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Methacrylates
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 5.97E-004 atm-m3/mole (6.05E+001 Pa-m3/mole)
Group Method: 1.58E-003 atm-m3/mole (1.60E+002 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: 1.665E-003 atm-m3/mole (1.687E+002 Pa-m3/mole)
VP: 0.297 mm Hg (source: MPBPVP)
WS: 40 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 3.73 (KowWin est)
Log Kaw used: -1.612 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 5.342
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.9491
Biowin2 (Non-Linear Model) : 0.9985
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 3.2615 (days-weeks )
Biowin4 (Primary Survey Model) : 4.1001 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.8097
Biowin6 (MITI Non-Linear Model): 0.9089
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.5140
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): 36.3 Pa (0.272 mm Hg)
Log Koa (Koawin est ): 5.342
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 8.27E-008
Octanol/air (Koa) model: 5.4E-008
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 2.99E-006
Mackay model : 6.62E-006
Octanol/air (Koa) model: 4.32E-006
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 25.5194 E-12 cm3/molecule-sec
Half-Life = 0.419 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 5.030 Hrs
Ozone Reaction:
OVERALL Ozone Rate Constant = 1.137500 E-17 cm3/molecule-sec
Half-Life = 1.007 Days (at 7E11 mol/cm3)
Half-Life = 24.179 Hrs
Fraction sorbed to airborne particulates (phi):
4.8E-006 (Junge-Pankow, Mackay avg)
4.32E-006 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 183.7 L/kg (MCI method)
Log Koc: 2.264 (MCI method)
Koc : 836.9 L/kg (Kow method)
Log Koc: 2.923 (Kow method)
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:
Total Kb for pH > 8 at 25 deg C : 2.727E-003 L/mol-sec
Kb Half-Life at pH 8: 8.054 years
Kb Half-Life at pH 7: 80.536 years
(Total Kb applies only to esters, carbmates, alkyl halides)
Bioaccumulation Estimates (BCFBAF v3.01):
Log BCF from regression-based method = 2.128 (BCF = 134.4 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.7446 days (HL = 0.18 days)
Log BCF Arnot-Gobas method (upper trophic) = 1.830 (BCF = 67.54)
Log BAF Arnot-Gobas method (upper trophic) = 1.830 (BAF = 67.54)
log Kow used: 3.73 (estimated)
Volatilization from Water:
Henry LC: 0.00158 atm-m3/mole (estimated by Group SAR Method)
Half-Life from Model River: 1.815 hours
Half-Life from Model Lake : 129.2 hours (5.384 days)
Removal In Wastewater Treatment:
Total removal: 48.67 percent
Total biodegradation: 0.17 percent
Total sludge adsorption: 16.03 percent
Total to Air: 32.47 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 3.33 7.1 1000
Water 31.5 208 1000
Soil 65 416 1000
Sediment 0.231 1.87e+003 0
Persistence Time: 166 hr