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CAS Number: 106533-43-1
SMILES : OC(C1OOC(C)(CC1)C2OC(C=C)(C)CC2)(C)C
CHEM :
MOL FOR: C15 H26 O4
MOL WT : 270.37
------------------------------ 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) = 3.55
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 332.17 (Adapted Stein & Brown method)
Melting Pt (deg C): 106.33 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 2.69E-006 (Modified Grain method)
VP (Pa, 25 deg C) : 0.000358 (Modified Grain method)
Subcooled liquid VP: 1.68E-005 mm Hg (25 deg C, Mod-Grain method)
: 0.00224 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 55.24
log Kow used: 3.55 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 207.02 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Peroxy Acids
Vinyl/Allyl Ethers
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 5.11E-010 atm-m3/mole (5.17E-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: 1.732E-008 atm-m3/mole (1.755E-003 Pa-m3/mole)
VP: 2.69E-006 mm Hg (source: MPBPVP)
WS: 55.2 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 3.55 (KowWin est)
Log Kaw used: -7.680 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 11.230
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : -0.2803
Biowin2 (Non-Linear Model) : 0.0001
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 1.9567 (months )
Biowin4 (Primary Survey Model) : 2.9876 (weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.2361
Biowin6 (MITI Non-Linear Model): 0.0342
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -1.3639
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): 0.00224 Pa (1.68E-005 mm Hg)
Log Koa (Koawin est ): 11.230
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 0.00134
Octanol/air (Koa) model: 0.0417
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.0461
Mackay model : 0.0968
Octanol/air (Koa) model: 0.769
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 54.9466 E-12 cm3/molecule-sec
Half-Life = 0.195 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 2.336 Hrs
Ozone Reaction:
OVERALL Ozone Rate Constant = 0.175000 E-17 cm3/molecule-sec
Half-Life = 6.549 Days (at 7E11 mol/cm3)
Fraction sorbed to airborne particulates (phi):
0.0715 (Junge-Pankow, Mackay avg)
0.769 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 866.7 L/kg (MCI method)
Log Koc: 2.938 (MCI method)
Koc : 243.6 L/kg (Kow method)
Log Koc: 2.387 (Kow method)
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:
Rate constants can NOT be estimated for this structure!
Bioaccumulation Estimates (BCFBAF v3.01):
Log BCF from regression-based method = 2.006 (BCF = 101.4 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.3722 days (HL = 0.4244 days)
Log BCF Arnot-Gobas method (upper trophic) = 2.081 (BCF = 120.4)
Log BAF Arnot-Gobas method (upper trophic) = 2.081 (BAF = 120.5)
log Kow used: 3.55 (estimated)
Volatilization from Water:
Henry LC: 5.11E-010 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 1.884E+006 hours (7.85E+004 days)
Half-Life from Model Lake : 2.055E+007 hours (8.564E+005 days)
Removal In Wastewater Treatment:
Total removal: 14.22 percent
Total biodegradation: 0.19 percent
Total sludge adsorption: 14.03 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 0.00258 4.54 1000
Water 9.68 1.44e+003 1000
Soil 89.8 2.88e+003 1000
Sediment 0.536 1.3e+004 0
Persistence Time: 2.75e+003 hr