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CAS Number: 482-27-9

SMILES : o(cc1)c(c(OC)c(OC(=O)C=2)c3C2)c1c3OC


MOL FOR: C13 H10 O5

MOL WT : 246.22

------------------------------ EPI SUMMARY (v4.00) --------------------------

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 v1.67 estimate) = 2.22

Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):

Boiling Pt (deg C): 396.19 (Adapted Stein & Brown method)

Melting Pt (deg C): 141.98 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 6.76E-007 (Modified Grain method)

VP (Pa, 25 deg C) : 9.01E-005 (Modified Grain method)

Subcooled liquid VP: 1.03E-005 mm Hg (25 deg C, Mod-Grain method)

: 0.00137 Pa (25 deg C, Mod-Grain method)

Water Solubility Estimate from Log Kow (WSKOW v1.41):

Water Solubility at 25 deg C (mg/L): 315.3

log Kow used: 2.22 (estimated)

no-melting pt equation used

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 49.637 mg/L

ECOSAR Class Program (ECOSAR v1.00):

Class(es) found:


Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:

Bond Method : 2.37E-009 atm-m3/mole (2.40E-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: 6.946E-010 atm-m3/mole (7.038E-005 Pa-m3/mole)

VP: 6.76E-007 mm Hg (source: MPBPVP)

WS: 315 mg/L (source: WSKOWWIN)

Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:

Log Kow used: 2.22 (KowWin est)

Log Kaw used: -7.014 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 9.234

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 1.0683

Biowin2 (Non-Linear Model) : 0.9997

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 2.6790 (weeks-months)

Biowin4 (Primary Survey Model) : 3.8757 (days )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 0.7435

Biowin6 (MITI Non-Linear Model): 0.6996

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): 0.8669

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): 0.00137 Pa (1.03E-005 mm Hg)

Log Koa (Koawin est ): 9.234

Kp (particle/gas partition coef. (m3/ug)):

Mackay model : 0.00218

Octanol/air (Koa) model: 0.000421

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 0.0731

Mackay model : 0.149

Octanol/air (Koa) model: 0.0326

Atmospheric Oxidation (25 deg C) [AopWin v1.92]:

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 212.9392 E-12 cm3/molecule-sec

Half-Life = 0.050 Days (12-hr day; 1.5E6 OH/cm3)

Half-Life = 0.603 Hrs

Ozone Reaction:

OVERALL Ozone Rate Constant = 2.100000 E-17 cm3/molecule-sec

Half-Life = 0.546 Days (at 7E11 mol/cm3)

Half-Life = 13.097 Hrs

Fraction sorbed to airborne particulates (phi):

0.111 (Junge-Pankow, Mackay avg)

0.0326 (Koa method)

Note: the sorbed fraction may be resistant to atmospheric oxidation

Soil Adsorption Coefficient (KOCWIN v2.00):

Koc : 323.6 L/kg (MCI method)

Log Koc: 2.510 (MCI method)

Koc : 158.2 L/kg (Kow method)

Log Koc: 2.199 (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 v3.00):

Log BCF from regression-based method = 1.132 (BCF = 13.55 L/kg wet-wt)

Log Biotransformation Half-life (HL) = -1.4520 days (HL = 0.03532 days)

Log BCF Arnot-Gobas method (upper trophic) = 0.848 (BCF = 7.054)

Log BAF Arnot-Gobas method (upper trophic) = 0.848 (BAF = 7.054)

log Kow used: 2.22 (estimated)

Volatilization from Water:

Henry LC: 2.37E-009 atm-m3/mole (estimated by Bond SAR Method)

Half-Life from Model River: 3.876E+005 hours (1.615E+004 days)

Half-Life from Model Lake : 4.229E+006 hours (1.762E+005 days)

Removal In Wastewater Treatment:

Total removal: 2.51 percent

Total biodegradation: 0.10 percent

Total sludge adsorption: 2.41 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 0.0144 1.1 1000

Water 15.2 900 1000

Soil 84.5 1.8e+003 1000

Sediment 0.276 8.1e+003 0

Persistence Time: 1.46e+003 hr

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