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CAS Number: 201996-40-9
SMILES : CC(=CC=CC(=O))C=CC=C(C)C=CC(=O)OC
CHEM :
MOL FOR: C15 H18 O3
MOL WT : 246.31
------------------------------ 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) = 3.81
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 343.45 (Adapted Stein & Brown method)
Melting Pt (deg C): 28.36 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.000176 (Modified Grain method)
VP (Pa, 25 deg C) : 0.0235 (Modified Grain method)
Subcooled liquid VP: 0.000189 mm Hg (25 deg C, Mod-Grain method)
: 0.0251 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 13.71
log Kow used: 3.81 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 516.3 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Esters
Vinyl/Allyl Aldehydes
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 3.35E-007 atm-m3/mole (3.39E-002 Pa-m3/mole)
Group Method: 1.54E-010 atm-m3/mole (1.56E-005 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: 4.160E-006 atm-m3/mole (4.216E-001 Pa-m3/mole)
VP: 0.000176 mm Hg (source: MPBPVP)
WS: 13.7 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 3.81 (KowWin est)
Log Kaw used: -4.863 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 8.673
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 1.0891
Biowin2 (Non-Linear Model) : 1.0000
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.8174 (weeks )
Biowin4 (Primary Survey Model) : 3.9180 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.7852
Biowin6 (MITI Non-Linear Model): 0.7091
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.3036
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): 0.0252 Pa (0.000189 mm Hg)
Log Koa (Koawin est ): 8.673
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 0.000119
Octanol/air (Koa) model: 0.000116
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.00428
Mackay model : 0.00943
Octanol/air (Koa) model: 0.00916
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 227.4672 E-12 cm3/molecule-sec [Cis-isomer]
OVERALL OH Rate Constant = 229.6636 E-12 cm3/molecule-sec [Trans-isomer]
Half-Life = 0.564 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
Half-Life = 0.559 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
Ozone Reaction:
OVERALL Ozone Rate Constant = 10.544000 E-17 cm3/molecule-sec [Cis-]
OVERALL Ozone Rate Constant = 10.558000 E-17 cm3/molecule-sec [Trans-]
Half-Life = 2.608 Hrs (at 7E11 mol/cm3) [Cis-isomer]
Half-Life = 2.605 Hrs (at 7E11 mol/cm3) [Trans-isomer]
Fraction sorbed to airborne particulates (phi):
0.00686 (Junge-Pankow, Mackay avg)
0.00916 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 151.1 L/kg (MCI method)
Log Koc: 2.179 (MCI method)
Koc : 546.6 L/kg (Kow method)
Log Koc: 2.738 (Kow method)
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:
Total Kb for pH > 8 at 25 deg C : 9.354E-003 L/mol-sec
Kb Half-Life at pH 8: 2.348 years
Kb Half-Life at pH 7: 23.480 years
(Total Kb applies only to esters, carbmates, alkyl halides)
Bioaccumulation Estimates (BCFBAF v3.01):
Log BCF from regression-based method = 2.184 (BCF = 152.6 L/kg wet-wt)
Log Biotransformation Half-life (HL) = 0.0156 days (HL = 1.037 days)
Log BCF Arnot-Gobas method (upper trophic) = 2.426 (BCF = 267)
Log BAF Arnot-Gobas method (upper trophic) = 2.427 (BAF = 267.1)
log Kow used: 3.81 (estimated)
Volatilization from Water:
Henry LC: 1.54E-010 atm-m3/mole (estimated by Group SAR Method)
Half-Life from Model River: 5.967E+006 hours (2.486E+005 days)
Half-Life from Model Lake : 6.509E+007 hours (2.712E+006 days)
Removal In Wastewater Treatment:
Total removal: 22.20 percent
Total biodegradation: 0.26 percent
Total sludge adsorption: 21.94 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 0.0027 0.788 1000
Water 18.6 360 1000
Soil 81.2 720 1000
Sediment 0.144 3.24e+003 0
Persistence Time: 740 hr