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CAS Number: 112899-64-6
SMILES : CCC(C=C1C2=C(C=CCC2)C(=O)O1)OC(=O)C(=CC)C
CHEM :
MOL FOR: C17 H20 O4
MOL WT : 288.35
------------------------------ 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) = 3.82
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 404.57 (Adapted Stein & Brown method)
Melting Pt (deg C): 129.57 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 5.79E-007 (Modified Grain method)
VP (Pa, 25 deg C) : 7.71E-005 (Modified Grain method)
Subcooled liquid VP: 6.44E-006 mm Hg (25 deg C, Mod-Grain method)
: 0.000858 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 7.909
log Kow used: 3.82 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 17.897 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Esters
Methacrylates
Vinyl/Allyl Esters
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 3.58E-006 atm-m3/mole (3.63E-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: 2.778E-008 atm-m3/mole (2.814E-003 Pa-m3/mole)
VP: 5.79E-007 mm Hg (source: MPBPVP)
WS: 7.91 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 3.82 (KowWin est)
Log Kaw used: -3.835 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 7.655
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.9586
Biowin2 (Non-Linear Model) : 0.9992
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.8424 (weeks )
Biowin4 (Primary Survey Model) : 3.8896 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.6060
Biowin6 (MITI Non-Linear Model): 0.5172
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.2671
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): 0.000859 Pa (6.44E-006 mm Hg)
Log Koa (Koawin est ): 7.655
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 0.00349
Octanol/air (Koa) model: 1.11E-005
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.112
Mackay model : 0.218
Octanol/air (Koa) model: 0.000887
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 170.8462 E-12 cm3/molecule-sec
Half-Life = 0.063 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 0.751 Hrs
Ozone Reaction:
OVERALL Ozone Rate Constant = 42.753750 E-17 cm3/molecule-sec
Half-Life = 0.027 Days (at 7E11 mol/cm3)
Half-Life = 38.599 Min
Fraction sorbed to airborne particulates (phi):
0.165 (Junge-Pankow, Mackay avg)
0.000887 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 1783 L/kg (MCI method)
Log Koc: 3.251 (MCI method)
Koc : 807 L/kg (Kow method)
Log Koc: 2.907 (Kow method)
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:
Total Kb for pH > 8 at 25 deg C : 4.964E-004 L/mol-sec
Kb Half-Life at pH 8: 44.248 years
Kb Half-Life at pH 7: 442.478 years
(Total Kb applies only to esters, carbmates, alkyl halides)
Bioaccumulation Estimates (BCFBAF v3.01):
Log BCF from regression-based method = 2.185 (BCF = 153 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.8210 days (HL = 0.151 days)
Log BCF Arnot-Gobas method (upper trophic) = 1.771 (BCF = 59.06)
Log BAF Arnot-Gobas method (upper trophic) = 1.771 (BAF = 59.06)
log Kow used: 3.82 (estimated)
Volatilization from Water:
Henry LC: 3.58E-006 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 279.4 hours (11.64 days)
Half-Life from Model Lake : 3191 hours (133 days)
Removal In Wastewater Treatment:
Total removal: 22.71 percent
Total biodegradation: 0.26 percent
Total sludge adsorption: 22.29 percent
Total to Air: 0.16 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.0469 0.45 1000
Water 24.3 360 1000
Soil 74.2 720 1000
Sediment 1.43 3.24e+003 0
Persistence Time: 464 hr