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CAS Number: 25161-41-5
SMILES : C12C3(C(OC(=O)CC(C)(C)OC(=O)C)C=C1C(COC(=O)C)=COC2OC(=O)CC(C)C)OC3
CHEM :
MOL FOR: C24 H32 O10
MOL WT : 480.52
------------------------------ 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) = 2.34
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 479.26 (Adapted Stein & Brown method)
Melting Pt (deg C): 184.93 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 1.95E-009 (Modified Grain method)
VP (Pa, 25 deg C) : 2.61E-007 (Modified Grain method)
Subcooled liquid VP: 9.14E-008 mm Hg (25 deg C, Mod-Grain method)
: 1.22E-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): 9.669
log Kow used: 2.34 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 153.6 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Epoxides, mono
Esters
Vinyl/Allyl Ethers
Vinyl/Allyl Esters
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 2.06E-015 atm-m3/mole (2.09E-010 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: 1.275E-010 atm-m3/mole (1.292E-005 Pa-m3/mole)
VP: 1.95E-009 mm Hg (source: MPBPVP)
WS: 9.67 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 2.34 (KowWin est)
Log Kaw used: -13.075 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 15.415
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.1529
Biowin2 (Non-Linear Model) : 0.9001
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.2566 (weeks-months)
Biowin4 (Primary Survey Model) : 3.7439 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.9652
Biowin6 (MITI Non-Linear Model): 0.5579
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.3735
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): 1.22E-005 Pa (9.14E-008 mm Hg)
Log Koa (Koawin est ): 15.415
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 0.246
Octanol/air (Koa) model: 638
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.899
Mackay model : 0.952
Octanol/air (Koa) model: 1
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 379.3325 E-12 cm3/molecule-sec
Half-Life = 0.028 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 20.302 Min
Ozone Reaction:
OVERALL Ozone Rate Constant = 1112.231201 E-17 cm3/molecule-sec
Half-Life = 0.001 Days (at 7E11 mol/cm3)
Half-Life = 1.484 Min
Fraction sorbed to airborne particulates (phi):
0.925 (Junge-Pankow, Mackay avg)
1 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 3.256E+004 L/kg (MCI method)
Log Koc: 4.513 (MCI method)
Koc : 80.73 L/kg (Kow method)
Log Koc: 1.907 (Kow method)
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:
Total Kb for pH > 8 at 25 deg C : 3.932E-001 L/mol-sec
Kb Half-Life at pH 8: 20.400 days
Kb Half-Life at pH 7: 203.999 days
(Total Kb applies only to esters, carbmates, alkyl halides)
Total Ka (acid-catalyzed) at 25 deg C : 3.963E-003 L/mol-sec
Ka Half-Life at pH 7: 55.422 years
(Total Ka applies to epoxide(s) only)
Bioaccumulation Estimates (BCFBAF v3.01):
Log BCF from regression-based method = 1.208 (BCF = 16.13 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -3.4057 days (HL = 0.0003929 days)
Log BCF Arnot-Gobas method (upper trophic) = 0.520 (BCF = 3.315)
Log BAF Arnot-Gobas method (upper trophic) = 0.520 (BAF = 3.315)
log Kow used: 2.34 (estimated)
Volatilization from Water:
Henry LC: 2.06E-015 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 6.23E+011 hours (2.596E+010 days)
Half-Life from Model Lake : 6.797E+012 hours (2.832E+011 days)
Removal In Wastewater Treatment:
Total removal: 2.71 percent
Total biodegradation: 0.10 percent
Total sludge adsorption: 2.62 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 1.69e-007 0.0238 1000
Water 8.6 900 1000
Soil 75.5 1.8e+003 1000
Sediment 15.9 8.1e+003 0
Persistence Time: 2.18e+003 hr