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CAS Number: 18456-00-3
SMILES : CC=C(C)C(=O)OC1CCC(C2(C1C(C3(C2)C(=C)COC3(=O))O)C)C
CHEM :
MOL FOR: C20 H28 O5
MOL WT : 348.44
------------------------------ 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) = 3.32
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 454.56 (Adapted Stein & Brown method)
Melting Pt (deg C): 174.20 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 1.26E-010 (Modified Grain method)
VP (Pa, 25 deg C) : 1.68E-008 (Modified Grain method)
Subcooled liquid VP: 4.44E-009 mm Hg (25 deg C, Mod-Grain method)
: 5.92E-007 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 29.75
log Kow used: 3.32 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 12.422 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 : 4.47E-011 atm-m3/mole (4.52E-006 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: 1.942E-012 atm-m3/mole (1.967E-007 Pa-m3/mole)
VP: 1.26E-010 mm Hg (source: MPBPVP)
WS: 29.8 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 3.32 (KowWin est)
Log Kaw used: -8.738 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 12.058
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.7209
Biowin2 (Non-Linear Model) : 0.9800
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.4453 (weeks-months)
Biowin4 (Primary Survey Model) : 3.6255 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.8083
Biowin6 (MITI Non-Linear Model): 0.4384
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.2170
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): 5.92E-007 Pa (4.44E-009 mm Hg)
Log Koa (Koawin est ): 12.058
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 5.07
Octanol/air (Koa) model: 0.281
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.995
Mackay model : 0.998
Octanol/air (Koa) model: 0.957
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 103.7644 E-12 cm3/molecule-sec
Half-Life = 0.103 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 1.237 Hrs
Ozone Reaction:
OVERALL Ozone Rate Constant = 8.531250 E-17 cm3/molecule-sec
Half-Life = 0.134 Days (at 7E11 mol/cm3)
Half-Life = 3.224 Hrs
Fraction sorbed to airborne particulates (phi):
0.996 (Junge-Pankow, Mackay avg)
0.957 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 597.7 L/kg (MCI method)
Log Koc: 2.776 (MCI method)
Koc : 165.5 L/kg (Kow method)
Log Koc: 2.219 (Kow method)
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:
Total Kb for pH > 8 at 25 deg C : 4.874E-004 L/mol-sec
Kb Half-Life at pH 8: 45.060 years
Kb Half-Life at pH 7: 450.601 years
(Total Kb applies only to esters, carbmates, alkyl halides)
Bioaccumulation Estimates (BCFBAF v3.01):
Log BCF from regression-based method = 1.860 (BCF = 72.38 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -1.2287 days (HL = 0.05907 days)
Log BCF Arnot-Gobas method (upper trophic) = 1.355 (BCF = 22.67)
Log BAF Arnot-Gobas method (upper trophic) = 1.355 (BAF = 22.67)
log Kow used: 3.32 (estimated)
Volatilization from Water:
Henry LC: 4.47E-011 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 2.445E+007 hours (1.019E+006 days)
Half-Life from Model Lake : 2.667E+008 hours (1.111E+007 days)
Removal In Wastewater Treatment:
Total removal: 9.54 percent
Total biodegradation: 0.16 percent
Total sludge adsorption: 9.39 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 0.0338 1.4 1000
Water 15.8 900 1000
Soil 83.6 1.8e+003 1000
Sediment 0.522 8.1e+003 0
Persistence Time: 1.29e+003 hr