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CAS Num: 004707-47-5

SMILES : O=C(OC)c(c(cc(O)c1C)C)c1O

CHEM : Benzoic acid, 2,4-dihydroxy-3,6-dimethyl-, methyl ester

MOL FOR: C10 H12 O4

MOL WT : 196.20

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

Physical Property Inputs:

Water Solubility (mg/L): ------

Vapor Pressure (mm Hg) : ------

Henry LC (atm-m3/mole) : ------

Log Kow (octanol-water): ------

Boiling Point (deg C) : ------

Melting Point (deg C) : ------

Log Octanol-Water Partition Coef (SRC):

Log Kow (KOWWIN v1.67 estimate) = 3.22

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

Boiling Pt (deg C): 327.81 (Adapted Stein & Brown method)

Melting Pt (deg C): 119.94 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 5.03E-006 (Modified Grain method)

VP (Pa, 25 deg C) : 0.000671 (Modified Grain method)

Subcooled liquid VP: 4.4E-005 mm Hg (25 deg C, Mod-Grain method)

: 0.00587 Pa (25 deg C, Mod-Grain method)

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

Water Solubility at 25 deg C (mg/L): 310.6

log Kow used: 3.22 (estimated)

no-melting pt equation used

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 2818.3 mg/L

ECOSAR Class Program (ECOSAR v1.00):

Class(es) found:



Phenols, Poly

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

Bond Method : 5.76E-010 atm-m3/mole (5.84E-005 Pa-m3/mole)

Group Method: 3.15E-013 atm-m3/mole (3.19E-008 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: 4.181E-009 atm-m3/mole (4.236E-004 Pa-m3/mole)

VP: 5.03E-006 mm Hg (source: MPBPVP)

WS: 311 mg/L (source: WSKOWWIN)

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

Log Kow used: 3.22 (KowWin est)

Log Kaw used: -7.628 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 10.848

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 1.1693

Biowin2 (Non-Linear Model) : 0.9993

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 2.8689 (weeks )

Biowin4 (Primary Survey Model) : 3.7359 (days-weeks )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 0.6922

Biowin6 (MITI Non-Linear Model): 0.7386

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): 0.2508

Ready Biodegradability Prediction: YES

Hydrocarbon Biodegradation (BioHCwin v1.01):

Structure incompatible with current estimation method!

Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:

Vapor pressure (liquid/subcooled): 0.00587 Pa (4.4E-005 mm Hg)

Log Koa (Koawin est ): 10.848

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

Mackay model : 0.000511

Octanol/air (Koa) model: 0.0173

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 0.0181

Mackay model : 0.0393

Octanol/air (Koa) model: 0.581

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

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 200.7696 E-12 cm3/molecule-sec

Half-Life = 0.053 Days (12-hr day; 1.5E6 OH/cm3)

Half-Life = 0.639 Hrs

Ozone Reaction:

No Ozone Reaction Estimation

Reaction With Nitrate Radicals May Be Important!

Fraction sorbed to airborne particulates (phi):

0.0287 (Junge-Pankow, Mackay avg)

0.581 (Koa method)

Note: the sorbed fraction may be resistant to atmospheric oxidation

Soil Adsorption Coefficient (KOCWIN v2.00):

Koc : 309.3 L/kg (MCI method)

Log Koc: 2.490 (MCI method)

Koc : 942.5 L/kg (Kow method)

Log Koc: 2.974 (Kow method)

Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:

Total Kb for pH > 8 at 25 deg C : 4.762E-003 L/mol-sec

Kb Half-Life at pH 8: 4.612 years

Kb Half-Life at pH 7: 46.120 years

(Total Kb applies only to esters, carbmates, alkyl halides)

Bioaccumulation Estimates (BCFBAF v3.00):

Log BCF from regression-based method = 1.790 (BCF = 61.69 L/kg wet-wt)

Log Biotransformation Half-life (HL) = -2.4916 days (HL = 0.003224 days)

Log BCF Arnot-Gobas method (upper trophic) = 0.800 (BCF = 6.313)

Log BAF Arnot-Gobas method (upper trophic) = 0.800 (BAF = 6.313)

log Kow used: 3.22 (estimated)

Volatilization from Water:

Henry LC: 5.76E-010 atm-m3/mole (estimated by Bond SAR Method)

Half-Life from Model River: 1.424E+006 hours (5.932E+004 days)

Half-Life from Model Lake : 1.553E+007 hours (6.472E+005 days)

Removal In Wastewater Treatment:

Total removal: 8.06 percent

Total biodegradation: 0.14 percent

Total sludge adsorption: 7.92 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 0.00964 1.28 1000

Water 17.8 360 1000

Soil 82 720 1000

Sediment 0.237 3.24e+003 0

Persistence Time: 734 hr

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