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CAS Number: 18296-44-1
SMILES : C12C3(C(OC(=O)CC(C)C)C=C1C(COC(=O)C)=COC2OC(=O)CC(C)C)OC3
CHEM :
MOL FOR: C22 H30 O8
MOL WT : 422.48
------------------------------ 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) = 2.83
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 434.48 (Adapted Stein & Brown method)
Melting Pt (deg C): 158.85 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 5.06E-008 (Modified Grain method)
VP (Pa, 25 deg C) : 6.75E-006 (Modified Grain method)
Subcooled liquid VP: 1.19E-006 mm Hg (25 deg C, Mod-Grain method)
: 0.000159 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 8.463
log Kow used: 2.83 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 84.11 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 : 8.67E-013 atm-m3/mole (8.78E-008 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: 3.324E-009 atm-m3/mole (3.368E-004 Pa-m3/mole)
VP: 5.06E-008 mm Hg (source: MPBPVP)
WS: 8.46 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 2.83 (KowWin est)
Log Kaw used: -10.450 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 13.280
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.1903
Biowin2 (Non-Linear Model) : 0.6606
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.4567 (weeks-months)
Biowin4 (Primary Survey Model) : 3.7522 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.6754
Biowin6 (MITI Non-Linear Model): 0.2580
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.2974
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): 0.000159 Pa (1.19E-006 mm Hg)
Log Koa (Koawin est ): 13.280
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 0.0189
Octanol/air (Koa) model: 4.68
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.406
Mackay model : 0.602
Octanol/air (Koa) model: 0.997
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 381.6765 E-12 cm3/molecule-sec
Half-Life = 0.028 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 20.177 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):
0.504 (Junge-Pankow, Mackay avg)
0.997 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 4196 L/kg (MCI method)
Log Koc: 3.623 (MCI method)
Koc : 150.7 L/kg (Kow method)
Log Koc: 2.178 (Kow method)
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:
Total Kb for pH > 8 at 25 deg C : 3.474E-001 L/mol-sec
Kb Half-Life at pH 8: 23.089 days
Kb Half-Life at pH 7: 230.889 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 = 1.536 (BCF = 34.33 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -2.4815 days (HL = 0.0033 days)
Log BCF Arnot-Gobas method (upper trophic) = 0.622 (BCF = 4.184)
Log BAF Arnot-Gobas method (upper trophic) = 0.622 (BAF = 4.184)
log Kow used: 2.83 (estimated)
Volatilization from Water:
Henry LC: 8.67E-013 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 1.388E+009 hours (5.783E+007 days)
Half-Life from Model Lake : 1.514E+010 hours (6.309E+008 days)
Removal In Wastewater Treatment:
Total removal: 4.48 percent
Total biodegradation: 0.11 percent
Total sludge adsorption: 4.37 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 1.14e-005 0.0238 1000
Water 11 900 1000
Soil 86.4 1.8e+003 1000
Sediment 2.66 8.1e+003 0
Persistence Time: 1.88e+003 hr