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CAS Number: 7560-49-8
SMILES : COc1cc(cc(c1OC)OC)C=CC(=O)OC
CHEM :
MOL FOR: C13 H16 O5
MOL WT : 252.27
------------------------------ 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) = 1.87
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 333.13 (Adapted Stein & Brown method)
Melting Pt (deg C): 97.58 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 6.52E-005 (Modified Grain method)
VP (Pa, 25 deg C) : 0.00869 (Modified Grain method)
Subcooled liquid VP: 0.00033 mm Hg (25 deg C, Mod-Grain method)
: 0.044 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 583.5
log Kow used: 1.87 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 94.387 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Esters
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 8.57E-010 atm-m3/mole (8.68E-005 Pa-m3/mole)
Group Method: 4.35E-007 atm-m3/mole (4.41E-002 Pa-m3/mole)
For Henry LC Comparison Purposes:
User-Entered Henry LC: not entered
Henrys LC [via VP/WSol estimate using User-Entered or Estimated values]:
HLC: 3.709E-008 atm-m3/mole (3.758E-003 Pa-m3/mole)
VP: 6.52E-005 mm Hg (source: MPBPVP)
WS: 584 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 1.87 (KowWin est)
Log Kaw used: -7.455 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 9.325
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 1.1974
Biowin2 (Non-Linear Model) : 1.0000
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.6075 (weeks-months)
Biowin4 (Primary Survey Model) : 3.9441 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.9215
Biowin6 (MITI Non-Linear Model): 0.8841
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.8858
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): 0.044 Pa (0.00033 mm Hg)
Log Koa (Koawin est ): 9.325
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 6.82E-005
Octanol/air (Koa) model: 0.000519
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.00246
Mackay model : 0.00542
Octanol/air (Koa) model: 0.0399
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 215.3143 E-12 cm3/molecule-sec [Cis-isomer]
OVERALL OH Rate Constant = 217.9743 E-12 cm3/molecule-sec [Trans-isomer]
Half-Life = 0.596 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
Half-Life = 0.589 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
Ozone Reaction:
OVERALL Ozone Rate Constant = 1.050000 E-17 cm3/molecule-sec [Cis-]
OVERALL Ozone Rate Constant = 2.100000 E-17 cm3/molecule-sec [Trans-]
Half-Life = 1.091 Days (at 7E11 mol/cm3) [Cis-isomer]
Half-Life = 13.097 Hrs (at 7E11 mol/cm3) [Trans-isomer]
Fraction sorbed to airborne particulates (phi):
0.00394 (Junge-Pankow, Mackay avg)
0.0399 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 286.1 L/kg (MCI method)
Log Koc: 2.456 (MCI method)
Koc : 101.3 L/kg (Kow method)
Log Koc: 2.006 (Kow method)
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:
Total Kb for pH > 8 at 25 deg C : 1.199E-002 L/mol-sec
Kb Half-Life at pH 8: 1.831 years
Kb Half-Life at pH 7: 18.310 years
(Total Kb applies only to esters, carbmates, alkyl halides)
Bioaccumulation Estimates (BCFBAF v3.01):
Log BCF from regression-based method = 0.900 (BCF = 7.934 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -1.2954 days (HL = 0.05065 days)
Log BCF Arnot-Gobas method (upper trophic) = 0.711 (BCF = 5.142)
Log BAF Arnot-Gobas method (upper trophic) = 0.711 (BAF = 5.142)
log Kow used: 1.87 (estimated)
Volatilization from Water:
Henry LC: 4.35E-007 atm-m3/mole (estimated by Group SAR Method)
Half-Life from Model River: 2139 hours (89.14 days)
Half-Life from Model Lake : 2.347E+004 hours (978 days)
Removal In Wastewater Treatment:
Total removal: 2.17 percent
Total biodegradation: 0.09 percent
Total sludge adsorption: 2.05 percent
Total to Air: 0.02 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.0546 1.14 1000
Water 20.4 900 1000
Soil 79.2 1.8e+003 1000
Sediment 0.331 8.1e+003 0
Persistence Time: 996 hr