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CAS Number: 17742-46-0
SMILES : CC(=O)Oc1cc(c(c(c1)OC)OC)OC
CHEM :
MOL FOR: C11 H14 O5
MOL WT : 226.23
------------------------------ 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) = 1.10
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 301.91 (Adapted Stein & Brown method)
Melting Pt (deg C): 79.61 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.000532 (Modified Grain method)
VP (Pa, 25 deg C) : 0.071 (Modified Grain method)
Subcooled liquid VP: 0.00176 mm Hg (25 deg C, Mod-Grain method)
: 0.235 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 3660
log Kow used: 1.10 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 453.74 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Esters
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 1.34E-008 atm-m3/mole (1.36E-003 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: 4.327E-008 atm-m3/mole (4.384E-003 Pa-m3/mole)
VP: 0.000532 mm Hg (source: MPBPVP)
WS: 3.66E+003 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 1.10 (KowWin est)
Log Kaw used: -6.261 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 7.361
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 1.2098
Biowin2 (Non-Linear Model) : 1.0000
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.6651 (weeks-months)
Biowin4 (Primary Survey Model) : 3.9817 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.9866
Biowin6 (MITI Non-Linear Model): 0.9386
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 1.0328
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): 0.235 Pa (0.00176 mm Hg)
Log Koa (Koawin est ): 7.361
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 1.28E-005
Octanol/air (Koa) model: 5.64E-006
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.000462
Mackay model : 0.00102
Octanol/air (Koa) model: 0.000451
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 202.5310 E-12 cm3/molecule-sec
Half-Life = 0.053 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 0.634 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
0.000742 (Junge-Pankow, Mackay avg)
0.000451 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 82.29 L/kg (MCI method)
Log Koc: 1.915 (MCI method)
Koc : 38 L/kg (Kow method)
Log Koc: 1.580 (Kow method)
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:
Total Kb for pH > 8 at 25 deg C : 2.682E+000 L/mol-sec
Kb Half-Life at pH 8: 2.991 days
Kb Half-Life at pH 7: 29.915 days
(Total Kb applies only to esters, carbmates, alkyl halides)
Bioaccumulation Estimates (BCFBAF v3.01):
Log BCF from regression-based method = 0.393 (BCF = 2.473 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -1.6621 days (HL = 0.02177 days)
Log BCF Arnot-Gobas method (upper trophic) = 0.171 (BCF = 1.481)
Log BAF Arnot-Gobas method (upper trophic) = 0.171 (BAF = 1.481)
log Kow used: 1.10 (estimated)
Volatilization from Water:
Henry LC: 1.34E-008 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 6.572E+004 hours (2738 days)
Half-Life from Model Lake : 7.171E+005 hours (2.988E+004 days)
Removal In Wastewater Treatment:
Total removal: 1.90 percent
Total biodegradation: 0.09 percent
Total sludge adsorption: 1.80 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 0.0426 1.27 1000
Water 22.9 900 1000
Soil 76.9 1.8e+003 1000
Sediment 0.134 8.1e+003 0
Persistence Time: 1.07e+003 hr