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CAS Number: 1866-31-5
SMILES : O=C(OCC=C)C=Cc(cccc1)c1
CHEM : 2-Propenoic acid, 3-phenyl-, 2-propenyl ester
MOL FOR: C12 H12 O2
MOL WT : 188.23
------------------------------ 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) = 3.20
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 272.90 (Adapted Stein & Brown method)
Melting Pt (deg C): 29.72 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 1.74E-005 (Modified Grain method)
VP (Pa, 25 deg C) : 0.00233 (Modified Grain method)
MP (exp database): 268 dec deg C
Subcooled liquid VP: 0.00813 mm Hg (25 deg C, Mod-Grain method)
: 1.08 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 92.3
log Kow used: 3.20 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 58.976 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Acrylates
Vinyl/Allyl Esters
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 5.44E-006 atm-m3/mole (5.51E-001 Pa-m3/mole)
Group Method: 1.12E-006 atm-m3/mole (1.13E-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: 4.669E-008 atm-m3/mole (4.731E-003 Pa-m3/mole)
VP: 1.74E-005 mm Hg (source: MPBPVP)
WS: 92.3 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 3.20 (KowWin est)
Log Kaw used: -3.653 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 6.853
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.9602
Biowin2 (Non-Linear Model) : 0.9980
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.9454 (weeks )
Biowin4 (Primary Survey Model) : 3.8100 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.6173
Biowin6 (MITI Non-Linear Model): 0.6706
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.4073
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): 1.08 Pa (0.00813 mm Hg)
Log Koa (Koawin est ): 6.853
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 2.77E-006
Octanol/air (Koa) model: 1.75E-006
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.0001
Mackay model : 0.000221
Octanol/air (Koa) model: 0.00014
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 49.3676 E-12 cm3/molecule-sec [Cis-isomer]
OVERALL OH Rate Constant = 52.0276 E-12 cm3/molecule-sec [Trans-isomer]
Half-Life = 2.600 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
Half-Life = 2.467 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
Ozone Reaction:
OVERALL Ozone Rate Constant = 2.250000 E-17 cm3/molecule-sec [Cis-]
OVERALL Ozone Rate Constant = 3.300000 E-17 cm3/molecule-sec [Trans-]
Half-Life = 12.224 Hrs (at 7E11 mol/cm3) [Cis-isomer]
Half-Life = 8.335 Hrs (at 7E11 mol/cm3) [Trans-isomer]
Fraction sorbed to airborne particulates (phi):
0.000161 (Junge-Pankow, Mackay avg)
0.00014 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 726.2 L/kg (MCI method)
Log Koc: 2.861 (MCI method)
Koc : 426.1 L/kg (Kow method)
Log Koc: 2.630 (Kow method)
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:
Total Kb for pH > 8 at 25 deg C : 3.250E-002 L/mol-sec
Kb Half-Life at pH 8: 246.821 days
Kb Half-Life at pH 7: 6.758 years
(Total Kb applies only to esters, carbmates, alkyl halides)
Bioaccumulation Estimates (BCFBAF v3.00):
Log BCF from regression-based method = 1.780 (BCF = 60.28 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.9765 days (HL = 0.1056 days)
Log BCF Arnot-Gobas method (upper trophic) = 1.543 (BCF = 34.88)
Log BAF Arnot-Gobas method (upper trophic) = 1.543 (BAF = 34.88)
log Kow used: 3.20 (estimated)
Volatilization from Water:
Henry LC: 1.12E-006 atm-m3/mole (estimated by Group SAR Method)
Half-Life from Model River: 718.6 hours (29.94 days)
Half-Life from Model Lake : 7954 hours (331.4 days)
Removal In Wastewater Treatment:
Total removal: 7.86 percent
Total biodegradation: 0.14 percent
Total sludge adsorption: 7.65 percent
Total to Air: 0.06 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.353 3.65 1000
Water 24.8 360 1000
Soil 74.2 720 1000
Sediment 0.665 3.24e+003 0
Persistence Time: 466 hr