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CAS Number: 122-69-0
SMILES : O=C(OCC=Cc(cccc1)c1)C=Cc(cccc2)c2
CHEM : 2-Propenoic acid, 3-phenyl-, 3-phenyl-2-propenyl ester
MOL FOR: C18 H16 O2
MOL WT : 264.33
------------------------------ 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) = 4.83
Log Kow (Exper. database match) = 4.45
Exper. Ref: HANSCH,C ET AL. (1995)
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 373.59 (Adapted Stein & Brown method)
Melting Pt (deg C): 104.47 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 2.42E-005 (Modified Grain method)
VP (Pa, 25 deg C) : 0.00323 (Modified Grain method)
MP (exp database): 44 deg C
Subcooled liquid VP: 3.61E-005 mm Hg (25 deg C, Mod-Grain method)
: 0.00481 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 3.116
log Kow used: 4.45 (expkow database)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 0.65033 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 : 2.43E-007 atm-m3/mole (2.47E-002 Pa-m3/mole)
Group Method: 1.94E-008 atm-m3/mole (1.97E-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: 2.701E-006 atm-m3/mole (2.737E-001 Pa-m3/mole)
VP: 2.42E-005 mm Hg (source: MPBPVP)
WS: 3.12 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 4.45 (exp database)
Log Kaw used: -5.003 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 9.453
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 1.0521
Biowin2 (Non-Linear Model) : 0.9990
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.7993 (weeks )
Biowin4 (Primary Survey Model) : 3.7051 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.4259
Biowin6 (MITI Non-Linear Model): 0.2862
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.2219
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): 0.00481 Pa (3.61E-005 mm Hg)
Log Koa (Koawin est ): 9.453
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 0.000623
Octanol/air (Koa) model: 0.000697
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.022
Mackay model : 0.0475
Octanol/air (Koa) model: 0.0528
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 81.3007 E-12 cm3/molecule-sec [Cis-isomer]
OVERALL OH Rate Constant = 91.5607 E-12 cm3/molecule-sec [Trans-isomer]
Half-Life = 1.579 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
Half-Life = 1.402 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
Ozone Reaction:
OVERALL Ozone Rate Constant = 7.875000 E-17 cm3/molecule-sec [Cis-]
OVERALL Ozone Rate Constant = 15.750000 E-17 cm3/molecule-sec [Trans-]
Half-Life = 3.493 Hrs (at 7E11 mol/cm3) [Cis-isomer]
Half-Life = 1.746 Hrs (at 7E11 mol/cm3) [Trans-isomer]
Fraction sorbed to airborne particulates (phi):
0.0348 (Junge-Pankow, Mackay avg)
0.0528 (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 : 2094 L/kg (Kow method)
Log Koc: 3.321 (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 = 2.603 (BCF = 401 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.5862 days (HL = 0.2593 days)
Log BCF Arnot-Gobas method (upper trophic) = 2.028 (BCF = 106.6)
Log BAF Arnot-Gobas method (upper trophic) = 2.028 (BAF = 106.6)
log Kow used: 4.45 (expkow database)
Volatilization from Water:
Henry LC: 1.94E-008 atm-m3/mole (estimated by Group SAR Method)
Half-Life from Model River: 4.907E+004 hours (2045 days)
Half-Life from Model Lake : 5.354E+005 hours (2.231E+004 days)
Removal In Wastewater Treatment:
Total removal: 53.37 percent
Total biodegradation: 0.50 percent
Total sludge adsorption: 52.87 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 0.0975 1.66 1000
Water 17.9 360 1000
Soil 68.1 720 1000
Sediment 13.9 3.24e+003 0
Persistence Time: 614 hr