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CAS Number: 50555-04-9
SMILES : c1ccc(cc1)C=CCOC(=O)c2ccccc2
CHEM :
MOL FOR: C16 H14 O2
MOL WT : 238.29
------------------------------ EPI SUMMARY (v4.11) --------------------------
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 v1.68 estimate) = 4.30
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 346.81 (Adapted Stein & Brown method)
Melting Pt (deg C): 87.93 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 3.9E-005 (Modified Grain method)
VP (Pa, 25 deg C) : 0.0052 (Modified Grain method)
Subcooled liquid VP: 0.000157 mm Hg (25 deg C, Mod-Grain method)
: 0.0209 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 5.8
log Kow used: 4.30 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 4.1892 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Esters
Vinyl/Allyl Esters
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 2.04E-006 atm-m3/mole (2.07E-001 Pa-m3/mole)
Group Method: 4.35E-007 atm-m3/mole (4.41E-002 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: 2.108E-006 atm-m3/mole (2.136E-001 Pa-m3/mole)
VP: 3.9E-005 mm Hg (source: MPBPVP)
WS: 5.8 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 4.30 (KowWin est)
Log Kaw used: -4.079 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 8.379
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 1.0645
Biowin2 (Non-Linear Model) : 0.9993
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.8568 (weeks )
Biowin4 (Primary Survey Model) : 3.7427 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.4909
Biowin6 (MITI Non-Linear Model): 0.4454
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.3689
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): 0.0209 Pa (0.000157 mm Hg)
Log Koa (Koawin est ): 8.379
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 0.000143
Octanol/air (Koa) model: 5.87E-005
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.00515
Mackay model : 0.0113
Octanol/air (Koa) model: 0.00468
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 60.3579 E-12 cm3/molecule-sec [Cis-isomer]
OVERALL OH Rate Constant = 67.9579 E-12 cm3/molecule-sec [Trans-isomer]
Half-Life = 2.127 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
Half-Life = 1.889 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
Ozone Reaction:
OVERALL Ozone Rate Constant = 6.825000 E-17 cm3/molecule-sec [Cis-]
OVERALL Ozone Rate Constant = 13.650000 E-17 cm3/molecule-sec [Trans-]
Half-Life = 4.030 Hrs (at 7E11 mol/cm3) [Cis-isomer]
Half-Life = 2.015 Hrs (at 7E11 mol/cm3) [Trans-isomer]
Fraction sorbed to airborne particulates (phi):
0.00824 (Junge-Pankow, Mackay avg)
0.00468 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 8349 L/kg (MCI method)
Log Koc: 3.922 (MCI method)
Koc : 1730 L/kg (Kow method)
Log Koc: 3.238 (Kow method)
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:
Total Kb for pH > 8 at 25 deg C : 1.083E-001 L/mol-sec
Kb Half-Life at pH 8: 74.060 days
Kb Half-Life at pH 7: 2.028 years
(Total Kb applies only to esters, carbmates, alkyl halides)
Bioaccumulation Estimates (BCFBAF v3.01):
Log BCF from regression-based method = 2.506 (BCF = 320.8 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.7623 days (HL = 0.1729 days)
Log BCF Arnot-Gobas method (upper trophic) = 1.855 (BCF = 71.62)
Log BAF Arnot-Gobas method (upper trophic) = 1.855 (BAF = 71.62)
log Kow used: 4.30 (estimated)
Volatilization from Water:
Henry LC: 4.35E-007 atm-m3/mole (estimated by Group SAR Method)
Half-Life from Model River: 2079 hours (86.64 days)
Half-Life from Model Lake : 2.281E+004 hours (950.5 days)
Removal In Wastewater Treatment:
Total removal: 45.28 percent
Total biodegradation: 0.44 percent
Total sludge adsorption: 44.82 percent
Total to Air: 0.01 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.193 2.07 1000
Water 22.8 360 1000
Soil 71.3 720 1000
Sediment 5.7 3.24e+003 0
Persistence Time: 492 hr