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CAS Number: 38146-60-0
SMILES : COC1=CC(=O)OC(C1)CCc2cc(c(cc2)OC)OC
CHEM :
MOL FOR: C16 H20 O5
MOL WT : 292.33
------------------------------ 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) = 1.52
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 413.29 (Adapted Stein & Brown method)
Melting Pt (deg C): 146.80 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 2.29E-007 (Modified Grain method)
VP (Pa, 25 deg C) : 3.05E-005 (Modified Grain method)
Subcooled liquid VP: 3.94E-006 mm Hg (25 deg C, Mod-Grain method)
: 0.000526 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 681.6
log Kow used: 1.52 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 50.994 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Esters
Vinyl/Allyl Ethers
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 2.95E-009 atm-m3/mole (2.99E-004 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: 1.292E-010 atm-m3/mole (1.309E-005 Pa-m3/mole)
VP: 2.29E-007 mm Hg (source: MPBPVP)
WS: 682 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 1.52 (KowWin est)
Log Kaw used: -6.919 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 8.439
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.7537
Biowin2 (Non-Linear Model) : 0.9899
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.4936 (weeks-months)
Biowin4 (Primary Survey Model) : 3.7309 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.6361
Biowin6 (MITI Non-Linear Model): 0.4825
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.3318
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): 0.000525 Pa (3.94E-006 mm Hg)
Log Koa (Koawin est ): 8.439
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 0.00571
Octanol/air (Koa) model: 6.75E-005
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.171
Mackay model : 0.314
Octanol/air (Koa) model: 0.00537
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 96.6561 E-12 cm3/molecule-sec
Half-Life = 0.111 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 1.328 Hrs
Ozone Reaction:
OVERALL Ozone Rate Constant = 5.687500 E-17 cm3/molecule-sec
Half-Life = 0.201 Days (at 7E11 mol/cm3)
Half-Life = 4.836 Hrs
Fraction sorbed to airborne particulates (phi):
0.242 (Junge-Pankow, Mackay avg)
0.00537 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 232.9 L/kg (MCI method)
Log Koc: 2.367 (MCI method)
Koc : 52.66 L/kg (Kow method)
Log Koc: 1.722 (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 = 0.671 (BCF = 4.693 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -1.5612 days (HL = 0.02747 days)
Log BCF Arnot-Gobas method (upper trophic) = 0.398 (BCF = 2.502)
Log BAF Arnot-Gobas method (upper trophic) = 0.398 (BAF = 2.502)
log Kow used: 1.52 (estimated)
Volatilization from Water:
Henry LC: 2.95E-009 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 3.393E+005 hours (1.414E+004 days)
Half-Life from Model Lake : 3.702E+006 hours (1.542E+005 days)
Removal In Wastewater Treatment:
Total removal: 1.98 percent
Total biodegradation: 0.09 percent
Total sludge adsorption: 1.89 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 0.0212 1.71 1000
Water 15.8 900 1000
Soil 83.9 1.8e+003 1000
Sediment 0.213 8.1e+003 0
Persistence Time: 1.45e+003 hr