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CAS Number: 97-88-1
SMILES : O=C(OCCCC)C(=C)C
CHEM : 2-Propenoic acid, 2-methyl-, butyl ester
MOL FOR: C8 H14 O2
MOL WT : 142.20
------------------------------ 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) = 2.75
Log Kow (Exper. database match) = 2.88
Exper. Ref: HANSCH,C ET AL. (1995)
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 162.62 (Adapted Stein & Brown method)
Melting Pt (deg C): -42.67 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 2.51 (Mean VP of Antoine & Grain methods)
VP (Pa, 25 deg C) : 335 (Mean VP of Antoine & Grain methods)
MP (exp database): -75 deg C
BP (exp database): 160 deg C
VP (exp database): 2.12E+00 mm Hg (2.83E+002 Pa) at 25 deg C
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 284.6
log Kow used: 2.88 (expkow database)
no-melting pt equation used
Water Sol (Exper. database match) = 800 mg/L (25 deg C)
Exper. Ref: ULLMANN'S ENCYCL; A21:159
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 759.95 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Methacrylates
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 3.39E-004 atm-m3/mole (3.44E+001 Pa-m3/mole)
Group Method: 7.92E-004 atm-m3/mole (8.02E+001 Pa-m3/mole)
Exper Database: 4.96E-04 atm-m3/mole (5.03E+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: 1.650E-003 atm-m3/mole (1.672E+002 Pa-m3/mole)
VP: 2.51 mm Hg (source: MPBPVP)
WS: 285 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 2.88 (exp database)
Log Kaw used: -1.693 (exp database)
Log Koa (KOAWIN v1.10 estimate): 4.573
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.9625
Biowin2 (Non-Linear Model) : 0.9990
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 3.3235 (days-weeks )
Biowin4 (Primary Survey Model) : 4.1406 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.7943
Biowin6 (MITI Non-Linear Model): 0.9047
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.4620
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): 283 Pa (2.12 mm Hg)
Log Koa (Koawin est ): 4.573
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 1.06E-008
Octanol/air (Koa) model: 9.18E-009
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 3.83E-007
Mackay model : 8.49E-007
Octanol/air (Koa) model: 7.35E-007
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 22.6933 E-12 cm3/molecule-sec
Half-Life = 0.471 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 5.656 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):
6.16E-007 (Junge-Pankow, Mackay avg)
7.35E-007 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 55.32 L/kg (MCI method)
Log Koc: 1.743 (MCI method)
Koc : 283.5 L/kg (Kow method)
Log Koc: 2.453 (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 = 1.567 (BCF = 36.92 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.9825 days (HL = 0.1041 days)
Log BCF Arnot-Gobas method (upper trophic) = 1.437 (BCF = 27.38)
Log BAF Arnot-Gobas method (upper trophic) = 1.437 (BAF = 27.38)
log Kow used: 2.88 (expkow database)
Volatilization from Water:
Henry LC: 0.000496 atm-m3/mole (Henry experimental database)
Half-Life from Model River: 2.624 hours
Half-Life from Model Lake : 128.6 hours (5.359 days)
Removal In Wastewater Treatment:
Total removal: 21.68 percent
Total biodegradation: 0.10 percent
Total sludge adsorption: 4.18 percent
Total to Air: 17.39 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 3.29 7.71 1000
Water 33.9 208 1000
Soil 62.7 416 1000
Sediment 0.124 1.87e+003 0
Persistence Time: 172 hr