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CAS Number: 104992-94-1
SMILES : CC1=CCCC(=CC(CC(=CC2C(CC1)C(=C)C(=O)O2)C)OC(=O)C)C
CHEM :
MOL FOR: C22 H30 O4
MOL WT : 358.48
------------------------------ 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) = 5.86
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 463.68 (Adapted Stein & Brown method)
Melting Pt (deg C): 172.28 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 6.71E-009 (Modified Grain method)
VP (Pa, 25 deg C) : 8.95E-007 (Modified Grain method)
Subcooled liquid VP: 2.24E-007 mm Hg (25 deg C, Mod-Grain method)
: 2.99E-005 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 0.05441
log Kow used: 5.86 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 0.25076 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Acrylates
Esters
Vinyl/Allyl Esters
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 5.26E-006 atm-m3/mole (5.33E-001 Pa-m3/mole)
Group Method: Incomplete
For Henry LC Comparison Purposes:
User-Entered Henry LC: not entered
Henrys LC [via VP/WSol estimate using User-Entered or Estimated values]:
HLC: 5.817E-008 atm-m3/mole (5.894E-003 Pa-m3/mole)
VP: 6.71E-009 mm Hg (source: MPBPVP)
WS: 0.0544 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 5.86 (KowWin est)
Log Kaw used: -3.667 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 9.527
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.9252
Biowin2 (Non-Linear Model) : 0.9977
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.6874 (weeks-months)
Biowin4 (Primary Survey Model) : 3.7885 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.5017
Biowin6 (MITI Non-Linear Model): 0.1283
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.0122
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): 2.99E-005 Pa (2.24E-007 mm Hg)
Log Koa (Koawin est ): 9.527
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 0.1
Octanol/air (Koa) model: 0.000826
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.784
Mackay model : 0.889
Octanol/air (Koa) model: 0.062
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 293.2883 E-12 cm3/molecule-sec
Half-Life = 0.036 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 26.258 Min
Ozone Reaction:
OVERALL Ozone Rate Constant = 130.137497 E-17 cm3/molecule-sec
Half-Life = 0.009 Days (at 7E11 mol/cm3)
Half-Life = 12.681 Min
Fraction sorbed to airborne particulates (phi):
0.837 (Junge-Pankow, Mackay avg)
0.062 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 2.486E+004 L/kg (MCI method)
Log Koc: 4.395 (MCI method)
Koc : 1.085E+004 L/kg (Kow method)
Log Koc: 4.035 (Kow method)
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:
Total Kb for pH > 8 at 25 deg C : 9.020E-002 L/mol-sec
Kb Half-Life at pH 8: 88.937 days
Kb Half-Life at pH 7: 2.435 years
(Total Kb applies only to esters, carbmates, alkyl halides)
Bioaccumulation Estimates (BCFBAF v3.01):
Log BCF from regression-based method = 3.534 (BCF = 3419 L/kg wet-wt)
Log Biotransformation Half-life (HL) = 0.4652 days (HL = 2.919 days)
Log BCF Arnot-Gobas method (upper trophic) = 3.011 (BCF = 1026)
Log BAF Arnot-Gobas method (upper trophic) = 3.126 (BAF = 1335)
log Kow used: 5.86 (estimated)
Volatilization from Water:
Henry LC: 5.26E-006 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 212.7 hours (8.862 days)
Half-Life from Model Lake : 2479 hours (103.3 days)
Removal In Wastewater Treatment:
Total removal: 91.45 percent
Total biodegradation: 0.76 percent
Total sludge adsorption: 90.68 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 0.00654 0.17 1000
Water 13.4 900 1000
Soil 68.3 1.8e+003 1000
Sediment 18.4 8.1e+003 0
Persistence Time: 1.27e+003 hr