SMILES : O=C(OCc(cccc1)c1)C(=CC)C
CHEM : 2-Butenoic acid, 2-methyl-, phenylmethyl ester, (E)-
CAS NUM: 037526-88-8
MOL FOR: C12 H14 O2
MOL WT : 190.24
------------------------------ EPI SUMMARY (v3.20) --------------------------
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) = 3.40
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
Boiling Pt (deg C): 269.66 (Adapted Stein & Brown method)
Melting Pt (deg C): 22.67 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.00941 (Mean VP of Antoine & Grain methods)
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 61.75
log Kow used: 3.40 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 94.676 mg/L
ECOSAR Class Program (ECOSAR v0.99h):
Class(es) found:
Methacrylates
Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
Bond Method : 1.83E-005 atm-m3/mole
Group Method: 3.70E-006 atm-m3/mole
Henrys LC [VP/WSol estimate using EPI values]: 3.815E-005 atm-m3/mole
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 3.40 (KowWin est)
Log Kaw used: -3.126 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 6.526
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.9592
Biowin2 (Non-Linear Model) : 0.9979
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.9410 (weeks )
Biowin4 (Primary Survey Model) : 3.8071 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.4823
Biowin6 (MITI Non-Linear Model): 0.5058
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.5090
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): 1.28 Pa (0.00963 mm Hg)
Log Koa (Koawin est ): 6.526
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 2.34E-006
Octanol/air (Koa) model: 8.24E-007
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 8.44E-005
Mackay model : 0.000187
Octanol/air (Koa) model: 6.59E-005
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 37.0265 E-12 cm3/molecule-sec
Half-Life = 0.289 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 3.466 Hrs
Ozone Reaction:
OVERALL Ozone Rate Constant = 7.393750 E-17 cm3/molecule-sec
Half-Life = 0.155 Days (at 7E11 mol/cm3)
Half-Life = 3.720 Hrs
Fraction sorbed to airborne particulates (phi): 0.000136 (Junge,Mackay)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (PCKOCWIN v1.66):
Koc : 787.8
Log Koc: 2.896
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
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
Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
Log BCF from regression-based method = 1.914 (BCF = 82.12)
log Kow used: 3.40 (estimated)
Volatilization from Water:
Henry LC: 3.7E-006 atm-m3/mole (estimated by Group SAR Method)
Half-Life from Model River: 331.4 hours (13.81 days)
Half-Life from Model Lake : 2512 hours (104.7 days)
Removal In Wastewater Treatment:
Total removal: 11.13 percent
Total biodegradation: 0.17 percent
Total sludge adsorption: 10.77 percent
Total to Air: 0.19 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.247 2.42 1000
Water 24.6 360 1000
Soil 74.2 720 1000
Sediment 0.893 3.24e+003 0
Persistence Time: 461 hr