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CAS Number: 16283-36-6

SMILES : [Zn](OC(=O)c1ccccc1O)OC(=O)c2ccccc2O

CHEM : Zinc, bis(2-hydroxybenzoato-O1,o2)-, (T-4)-

MOL FOR: C14 H10 O6 Zn1

MOL WT : 339.62

------------------------------ 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) = 3.18

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

Boiling Pt (deg C): 518.88 (Adapted Stein & Brown method)

Melting Pt (deg C): 221.42 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 1.28E-012 (Modified Grain method)

VP (Pa, 25 deg C) : 1.71E-010 (Modified Grain method)

Subcooled liquid VP: 1.61E-010 mm Hg (25 deg C, Mod-Grain method)

: 2.15E-008 Pa (25 deg C, Mod-Grain method)

Water Solubility Estimate from Log Kow (WSKOW v1.42):

Water Solubility at 25 deg C (mg/L): 51.97

log Kow used: 3.18 (estimated)

no-melting pt equation used

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 133.29 mg/L

ECOSAR Class Program (ECOSAR v1.11):

Class(es) found:


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

Bond Method : Incomplete

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: 1.101E-014 atm-m3/mole (1.115E-009 Pa-m3/mole)

VP: 1.28E-012 mm Hg (source: MPBPVP)

WS: 52 mg/L (source: WSKOWWIN)

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

Can Not Estimate (can not calculate HenryLC)

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 0.8175

Biowin2 (Non-Linear Model) : 0.5008

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 2.5614 (weeks-months)

Biowin4 (Primary Survey Model) : 3.4371 (days-weeks )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : -0.1040

Biowin6 (MITI Non-Linear Model): 0.0048

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): 0.2341

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): 2.15E-008 Pa (1.61E-010 mm Hg)

Log Koa (): not available

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

Mackay model : 140

Octanol/air (Koa) model: not available

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 1

Mackay model : 1

Octanol/air (Koa) model: not available

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

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 61.0417 E-12 cm3/molecule-sec

Half-Life = 0.175 Days (12-hr day; 1.5E6 OH/cm3)

Half-Life = 2.103 Hrs

Ozone Reaction:

No Ozone Reaction Estimation

Reaction With Nitrate Radicals May Be Important!

Fraction sorbed to airborne particulates (phi):

1 (Junge-Pankow, Mackay avg)

not available (Koa method)

Note: the sorbed fraction may be resistant to atmospheric oxidation

Soil Adsorption Coefficient (KOCWIN v2.00):

Koc : 287.3 L/kg (MCI method)

Log Koc: 2.458 (MCI method)

Koc : 362.4 L/kg (Kow method)

Log Koc: 2.559 (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 = 1.768 (BCF = 58.55 L/kg wet-wt)

Log Biotransformation Half-life (HL) = -1.0994 days (HL = 0.07954 days)

Log BCF Arnot-Gobas method (upper trophic) = 1.441 (BCF = 27.58)

Log BAF Arnot-Gobas method (upper trophic) = 1.441 (BAF = 27.58)

log Kow used: 3.18 (estimated)

Volatilization from Water:

Henry LC: 1.1E-014 atm-m3/mole (calculated from VP/WS)

Half-Life from Model River: 9.803E+010 hours (4.085E+009 days)

Half-Life from Model Lake : 1.069E+012 hours (4.456E+010 days)

Removal In Wastewater Treatment:

Total removal: 7.55 percent

Total biodegradation: 0.14 percent

Total sludge adsorption: 7.41 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 0.000686 4.2 1000

Water 13.6 900 1000

Soil 86.2 1.8e+003 1000

Sediment 0.22 8.1e+003 0

Persistence Time: 1.74e+003 hr

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