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CAS Number: 307976-92-7
SMILES : O=C(OC4C=C1CC(OC(=O)C)CCC1(C3CCC2(C(=O)CCC2C34)C)C)c5ccccc5
CHEM :
MOL FOR: C28 H34 O5
MOL WT : 450.58
------------------------------ EPI SUMMARY (v4.10) --------------------------
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) = 4.91
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 501.49 (Adapted Stein & Brown method)
Melting Pt (deg C): 200.12 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 3.58E-010 (Modified Grain method)
VP (Pa, 25 deg C) : 4.77E-008 (Modified Grain method)
Subcooled liquid VP: 2.52E-008 mm Hg (25 deg C, Mod-Grain method)
: 3.35E-006 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 0.09505
log Kow used: 4.91 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 0.59921 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Esters
Vinyl/Allyl Esters
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 2.03E-010 atm-m3/mole (2.06E-005 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: 2.233E-009 atm-m3/mole (2.263E-004 Pa-m3/mole)
VP: 3.58E-010 mm Hg (source: MPBPVP)
WS: 0.095 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 4.91 (KowWin est)
Log Kaw used: -8.081 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 12.991
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.6485
Biowin2 (Non-Linear Model) : 0.9352
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.0592 (months )
Biowin4 (Primary Survey Model) : 3.3314 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.5609
Biowin6 (MITI Non-Linear Model): 0.0943
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -1.0946
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): 3.36E-006 Pa (2.52E-008 mm Hg)
Log Koa (Koawin est ): 12.991
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 0.893
Octanol/air (Koa) model: 2.4
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.97
Mackay model : 0.986
Octanol/air (Koa) model: 0.995
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 125.7645 E-12 cm3/molecule-sec
Half-Life = 0.085 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 1.021 Hrs
Ozone Reaction:
OVERALL Ozone Rate Constant = 7.393750 E-17 cm3/molecule-sec
Half-Life = 0.155 Days (at 7E11 mol/cm3)
Half-Life = 3.720 Hrs
Fraction sorbed to airborne particulates (phi):
0.978 (Junge-Pankow, Mackay avg)
0.995 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 1.18E+005 L/kg (MCI method)
Log Koc: 5.072 (MCI method)
Koc : 5074 L/kg (Kow method)
Log Koc: 3.705 (Kow method)
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:
Total Kb for pH > 8 at 25 deg C : 9.104E-002 L/mol-sec
Kb Half-Life at pH 8: 88.114 days
Kb Half-Life at pH 7: 2.412 years
(Total Kb applies only to esters, carbmates, alkyl halides)
Bioaccumulation Estimates (BCFBAF v3.01):
Log BCF from regression-based method = 2.905 (BCF = 804.3 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.7473 days (HL = 0.1789 days)
Log BCF Arnot-Gobas method (upper trophic) = 1.877 (BCF = 75.25)
Log BAF Arnot-Gobas method (upper trophic) = 1.877 (BAF = 75.26)
log Kow used: 4.91 (estimated)
Volatilization from Water:
Henry LC: 2.03E-010 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 6.122E+006 hours (2.551E+005 days)
Half-Life from Model Lake : 6.679E+007 hours (2.783E+006 days)
Removal In Wastewater Treatment:
Total removal: 74.65 percent
Total biodegradation: 0.66 percent
Total sludge adsorption: 73.99 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 0.0123 1.32 1000
Water 5.04 1.44e+003 1000
Soil 54.7 2.88e+003 1000
Sediment 40.2 1.3e+004 0
Persistence Time: 3.31e+003 hr