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CAS Num: 006983-79-5
SMILES : OC(=O)C=CC(C)=CC=CC(C)=CC=CC=C(C)C=CC=C(C)C=CC(=O)OC
CHEM :
MOL FOR: C25 H30 O4
MOL WT : 394.52
------------------------------ EPI SUMMARY (v4.00) --------------------------
Physical Property Inputs:
Water Solubility (mg/L): ------
Vapor Pressure (mm Hg) : ------
Henry LC (atm-m3/mole) : ------
Log Kow (octanol-water): ------
Boiling Point (deg C) : ------
Melting Point (deg C) : ------
Log Octanol-Water Partition Coef (SRC):
Log Kow (KOWWIN v1.67 estimate) = 8.23
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.43):
Boiling Pt (deg C): 508.94 (Adapted Stein & Brown method)
Melting Pt (deg C): 191.62 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 2.45E-010 (Modified Grain method)
VP (Pa, 25 deg C) : 3.27E-008 (Modified Grain method)
MP (exp database): 198 deg C
Subcooled liquid VP: 1.63E-008 mm Hg (25 deg C, Mod-Grain method)
: 2.17E-006 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 0.0007697
log Kow used: 8.23 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 0.052056 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Acrylates-acid
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 1.69E-008 atm-m3/mole (1.71E-003 Pa-m3/mole)
Group Method: 2.56E-014 atm-m3/mole (2.60E-009 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: 1.652E-007 atm-m3/mole (1.674E-002 Pa-m3/mole)
VP: 2.45E-010 mm Hg (source: MPBPVP)
WS: 0.00077 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 8.23 (KowWin est)
Log Kaw used: -6.161 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 14.391
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.8066
Biowin2 (Non-Linear Model) : 0.8937
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.8322 (weeks )
Biowin4 (Primary Survey Model) : 3.8931 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.1521
Biowin6 (MITI Non-Linear Model): 0.0083
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.2325
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): 2.17E-006 Pa (1.63E-008 mm Hg)
Log Koa (Koawin est ): 14.391
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 1.38
Octanol/air (Koa) model: 60.4
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.98
Mackay model : 0.991
Octanol/air (Koa) model: 1
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 486.4106 E-12 cm3/molecule-sec [Cis-isomer]
OVERALL OH Rate Constant = 488.6716 E-12 cm3/molecule-sec [Trans-isomer]
Half-Life = 15.833 Min (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
Half-Life = 15.759 Min (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
Ozone Reaction:
OVERALL Ozone Rate Constant = 21.147499 E-17 cm3/molecule-sec [Cis-]
OVERALL Ozone Rate Constant = 21.234999 E-17 cm3/molecule-sec [Trans-]
Half-Life = 78.035 Min (at 7E11 mol/cm3) [Cis-isomer]
Half-Life = 77.713 Min (at 7E11 mol/cm3) [Trans-isomer]
Fraction sorbed to airborne particulates (phi):
0.986 (Junge-Pankow, Mackay avg)
1 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 6.922E+004 L/kg (MCI method)
Log Koc: 4.840 (MCI method)
Koc : 4.389E+004 L/kg (Kow method)
Log Koc: 4.642 (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 v3.00):
Log BCF from regression-based method = 1.000 (BCF = 10 L/kg wet-wt)
Log Biotransformation Half-life (HL) = 2.2099 days (HL = 162.2 days)
Log BCF Arnot-Gobas method (upper trophic) = 3.032 (BCF = 1077)
Log BAF Arnot-Gobas method (upper trophic) = 6.422 (BAF = 2.645e+006)
log Kow used: 8.23 (estimated)
Volatilization from Water:
Henry LC: 2.56E-014 atm-m3/mole (estimated by Group SAR Method)
Half-Life from Model River: 4.543E+010 hours (1.893E+009 days)
Half-Life from Model Lake : 4.956E+011 hours (2.065E+010 days)
Removal In Wastewater Treatment:
Total removal: 94.02 percent
Total biodegradation: 0.78 percent
Total sludge adsorption: 93.25 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 3.61e-005 0.375 1000
Water 15.3 360 1000
Soil 81.5 720 1000
Sediment 3.27 3.24e+003 0
Persistence Time: 807 hr