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CAS Number: 122-68-9
SMILES : O=C(OCCCc(cccc1)c1)C=Cc(cccc2)c2
CHEM : 2-Propenoic acid, 3-phenyl-, 3-phenylpropyl ester
MOL FOR: C18 H18 O2
MOL WT : 266.34
------------------------------ 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) = 5.05
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 370.02 (Adapted Stein & Brown method)
Melting Pt (deg C): 105.97 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 7.09E-006 (Modified Grain method)
VP (Pa, 25 deg C) : 0.000945 (Modified Grain method)
Subcooled liquid VP: 4.4E-005 mm Hg (25 deg C, Mod-Grain method)
: 0.00586 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 0.9383
log Kow used: 5.05 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 0.29621 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Acrylates
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 5.89E-007 atm-m3/mole (5.97E-002 Pa-m3/mole)
Group Method: 3.22E-008 atm-m3/mole (3.27E-003 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: 2.648E-006 atm-m3/mole (2.683E-001 Pa-m3/mole)
VP: 7.09E-006 mm Hg (source: MPBPVP)
WS: 0.938 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 5.05 (KowWin est)
Log Kaw used: -4.618 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 9.668
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 1.1058
Biowin2 (Non-Linear Model) : 0.9994
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.7200 (weeks-months)
Biowin4 (Primary Survey Model) : 3.6337 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.4012
Biowin6 (MITI Non-Linear Model): 0.3264
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.2731
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): 0.00587 Pa (4.4E-005 mm Hg)
Log Koa (Koawin est ): 9.668
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 0.000511
Octanol/air (Koa) model: 0.00114
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.0181
Mackay model : 0.0393
Octanol/air (Koa) model: 0.0838
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 30.8182 E-12 cm3/molecule-sec [Cis-isomer]
OVERALL OH Rate Constant = 33.4782 E-12 cm3/molecule-sec [Trans-isomer]
Half-Life = 4.165 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
Half-Life = 3.834 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
Ozone Reaction:
OVERALL Ozone Rate Constant = 1.050000 E-17 cm3/molecule-sec [Cis-]
OVERALL Ozone Rate Constant = 2.100000 E-17 cm3/molecule-sec [Trans-]
Half-Life = 1.091 Days (at 7E11 mol/cm3) [Cis-isomer]
Half-Life = 13.097 Hrs (at 7E11 mol/cm3) [Trans-isomer]
Fraction sorbed to airborne particulates (phi):
0.0287 (Junge-Pankow, Mackay avg)
0.0838 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 2.718E+004 L/kg (MCI method)
Log Koc: 4.434 (MCI method)
Koc : 4496 L/kg (Kow method)
Log Koc: 3.653 (Kow method)
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:
Total Kb for pH > 8 at 25 deg C : 9.614E-003 L/mol-sec
Kb Half-Life at pH 8: 2.285 years
Kb Half-Life at pH 7: 22.845 years
(Total Kb applies only to esters, carbmates, alkyl halides)
Bioaccumulation Estimates (BCFBAF v3.00):
Log BCF from regression-based method = 2.997 (BCF = 993.1 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.7399 days (HL = 0.182 days)
Log BCF Arnot-Gobas method (upper trophic) = 1.882 (BCF = 76.24)
Log BAF Arnot-Gobas method (upper trophic) = 1.882 (BAF = 76.25)
log Kow used: 5.05 (estimated)
Volatilization from Water:
Henry LC: 3.22E-008 atm-m3/mole (estimated by Group SAR Method)
Half-Life from Model River: 2.968E+004 hours (1236 days)
Half-Life from Model Lake : 3.239E+005 hours (1.349E+004 days)
Removal In Wastewater Treatment:
Total removal: 79.23 percent
Total biodegradation: 0.69 percent
Total sludge adsorption: 78.54 percent
Total to Air: 0.00 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.103 6.32 1000
Water 11 900 1000
Soil 71.9 1.8e+003 1000
Sediment 17 8.1e+003 0
Persistence Time: 1.63e+003 hr