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CAS Number: 18707-60-3
SMILES : CC=CC(=O)OC
CHEM : METHYL CROTONATE
MOL FOR: C5 H8 O2
MOL WT : 100.12
------------------------------ EPI SUMMARY (v4.00) --------------------------
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 v1.67 estimate) = 1.14
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 109.64 (Adapted Stein & Brown method)
Melting Pt (deg C): -69.72 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 17.1 (Mean VP of Antoine & Grain methods)
VP (Pa, 25 deg C) : 2.28E+003 (Mean VP of Antoine & Grain methods)
MP (exp database): -42 deg C
BP (exp database): 118 deg C
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 1.241e+004
log Kow used: 1.14 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 28427 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Acrylates
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 1.45E-004 atm-m3/mole (1.47E+001 Pa-m3/mole)
Group Method: 4.55E-005 atm-m3/mole (4.62E+000 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: 1.815E-004 atm-m3/mole (1.839E+001 Pa-m3/mole)
VP: 17.1 mm Hg (source: MPBPVP)
WS: 1.24E+004 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 1.14 (KowWin est)
Log Kaw used: -2.227 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 3.367
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.8741
Biowin2 (Non-Linear Model) : 0.9966
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 3.1181 (weeks )
Biowin4 (Primary Survey Model) : 3.9323 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.7712
Biowin6 (MITI Non-Linear Model): 0.8982
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.7017
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): 2.13E+003 Pa (16 mm Hg)
Log Koa (Koawin est ): 3.367
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 1.41E-009
Octanol/air (Koa) model: 5.71E-010
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 5.08E-008
Mackay model : 1.12E-007
Octanol/air (Koa) model: 4.57E-008
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 20.0936 E-12 cm3/molecule-sec [Cis-isomer]
OVERALL OH Rate Constant = 22.7536 E-12 cm3/molecule-sec [Trans-isomer]
Half-Life = 6.388 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
Half-Life = 5.641 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
Ozone Reaction:
OVERALL Ozone Rate Constant = 0.568750 E-17 cm3/molecule-sec [Cis-]
OVERALL Ozone Rate Constant = 1.137500 E-17 cm3/molecule-sec [Trans-]
Half-Life = 2.015 Days (at 7E11 mol/cm3) [Cis-isomer]
Half-Life = 1.007 Days (at 7E11 mol/cm3) [Trans-isomer]
Fraction sorbed to airborne particulates (phi):
8.16E-008 (Junge-Pankow, Mackay avg)
4.57E-008 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 10.65 L/kg (MCI method)
Log Koc: 1.027 (MCI method)
Koc : 30.91 L/kg (Kow method)
Log Koc: 1.490 (Kow method)
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:
Total Kb for pH > 8 at 25 deg C : 9.354E-003 L/mol-sec
Kb Half-Life at pH 8: 2.348 years
Kb Half-Life at pH 7: 23.480 years
(Total Kb applies only to esters, carbmates, alkyl halides)
Bioaccumulation Estimates (BCFBAF v3.00):
Log BCF from regression-based method = 0.419 (BCF = 2.626 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -1.5160 days (HL = 0.03048 days)
Log BCF Arnot-Gobas method (upper trophic) = 0.219 (BCF = 1.657)
Log BAF Arnot-Gobas method (upper trophic) = 0.219 (BAF = 1.657)
log Kow used: 1.14 (estimated)
Volatilization from Water:
Henry LC: 4.55E-005 atm-m3/mole (estimated by Group SAR Method)
Half-Life from Model River: 13.9 hours
Half-Life from Model Lake : 235.5 hours (9.812 days)
Removal In Wastewater Treatment:
Total removal: 4.26 percent
Total biodegradation: 0.09 percent
Total sludge adsorption: 1.77 percent
Total to Air: 2.39 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 1.85 10.1 1000
Water 40.1 360 1000
Soil 58 720 1000
Sediment 0.0914 3.24e+003 0
Persistence Time: 314 hr