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CAS Num: 007492-69-5
SMILES : CC(=C(C)C)C(=O)OCc1ccccc1
CHEM : 2-Butenoic acid, 2,3-dimethyl-, phenylmethyl ester
MOL FOR: C13 H16 O2
MOL WT : 204.27
------------------------------ EPI SUMMARY (v4.00) --------------------------
Physical Property Inputs:
Water Solubility (mg/L): ------
Vapor Pressure (mm Hg) : ------
Henry LC (atm-m3/mole) : ------
Log Kow (octanol-water): ------
Boiling Point (deg C) : ------
Melting Point (deg C) : ------
Log Octanol-Water Partition Coef (SRC):
Log Kow (KOWWIN v1.67 estimate) = 3.94
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.43):
Boiling Pt (deg C): 281.38 (Adapted Stein & Brown method)
Melting Pt (deg C): 24.75 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.00522 (Modified Grain method)
VP (Pa, 25 deg C) : 0.695 (Modified Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 17.87
log Kow used: 3.94 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 48.514 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Methacrylates
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 2.87E-005 atm-m3/mole (2.91E+000 Pa-m3/mole)
Group Method: 5.48E-006 atm-m3/mole (5.55E-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: 7.851E-005 atm-m3/mole (7.955E+000 Pa-m3/mole)
VP: 0.00522 mm Hg (source: MPBPVP)
WS: 17.9 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 3.94 (KowWin est)
Log Kaw used: -2.931 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 6.871
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.9526
Biowin2 (Non-Linear Model) : 0.9975
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.9100 (weeks )
Biowin4 (Primary Survey Model) : 3.7869 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.4348
Biowin6 (MITI Non-Linear Model): 0.4035
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.5029
Ready Biodegradability Prediction: NO
Hydrocarbon Biodegradation (BioHCwin v1.01):
Structure incompatible with current estimation method!
Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
Vapor pressure (liquid/subcooled): 0.696 Pa (0.00522 mm Hg)
Log Koa (Koawin est ): 6.871
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 4.31E-006
Octanol/air (Koa) model: 1.82E-006
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.000156
Mackay model : 0.000345
Octanol/air (Koa) model: 0.000146
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 45.2475 E-12 cm3/molecule-sec
Half-Life = 0.236 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 2.837 Hrs
Ozone Reaction:
OVERALL Ozone Rate Constant = 48.059372 E-17 cm3/molecule-sec
Half-Life = 0.024 Days (at 7E11 mol/cm3)
Half-Life = 34.337 Min
Fraction sorbed to airborne particulates (phi):
0.00025 (Junge-Pankow, Mackay avg)
0.000146 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 1020 L/kg (MCI method)
Log Koc: 3.009 (MCI method)
Koc : 1094 L/kg (Kow method)
Log Koc: 3.039 (Kow method)
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:
Total Kb for pH > 8 at 25 deg C : 6.545E-003 L/mol-sec
Kb Half-Life at pH 8: 3.356 years
Kb Half-Life at pH 7: 33.558 years
(Total Kb applies only to esters, carbmates, alkyl halides)
Bioaccumulation Estimates (BCFBAF v3.00):
Log BCF from regression-based method = 2.268 (BCF = 185.5 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.9099 days (HL = 0.1231 days)
Log BCF Arnot-Gobas method (upper trophic) = 1.700 (BCF = 50.06)
Log BAF Arnot-Gobas method (upper trophic) = 1.700 (BAF = 50.06)
log Kow used: 3.94 (estimated)
Volatilization from Water:
Henry LC: 5.48E-006 atm-m3/mole (estimated by Group SAR Method)
Half-Life from Model River: 154.2 hours (6.423 days)
Half-Life from Model Lake : 1802 hours (75.06 days)
Removal In Wastewater Treatment:
Total removal: 27.59 percent
Total biodegradation: 0.30 percent
Total sludge adsorption: 27.07 percent
Total to Air: 0.22 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.0552 0.52 1000
Water 24.6 360 1000
Soil 74.5 720 1000
Sediment 0.883 3.24e+003 0
Persistence Time: 459 hr