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CAS Num: 079915-74-5

SMILES : Oc1ccccc1C(=O)OCCOC(C)C

CHEM : Benzoic acid, 2-hydroxy-, 2-(1-methylethoxy)ethyl ester

MOL FOR: C12 H16 O4

MOL WT : 224.26

------------------------------ 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) = 3.24

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

Boiling Pt (deg C): 320.39 (Adapted Stein & Brown method)

Melting Pt (deg C): 95.46 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 4.17E-005 (Modified Grain method)

VP (Pa, 25 deg C) : 0.00556 (Modified Grain method)

Subcooled liquid VP: 0.000201 mm Hg (25 deg C, Mod-Grain method)

: 0.0268 Pa (25 deg C, Mod-Grain method)

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

Water Solubility at 25 deg C (mg/L): 213.3

log Kow used: 3.24 (estimated)

no-melting pt equation used

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 1405 mg/L

ECOSAR Class Program (ECOSAR v1.00):

Class(es) found:




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

Bond Method : 1.25E-007 atm-m3/mole (1.26E-002 Pa-m3/mole)

Group Method: 1.51E-011 atm-m3/mole (1.53E-006 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: 5.769E-008 atm-m3/mole (5.845E-003 Pa-m3/mole)

VP: 4.17E-005 mm Hg (source: MPBPVP)

WS: 213 mg/L (source: WSKOWWIN)

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

Log Kow used: 3.24 (KowWin est)

Log Kaw used: -5.292 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 8.532

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 0.5834

Biowin2 (Non-Linear Model) : 0.7995

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 2.8915 (weeks )

Biowin4 (Primary Survey Model) : 3.7831 (days )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 0.5363

Biowin6 (MITI Non-Linear Model): 0.5393

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): 0.1767

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): 0.0268 Pa (0.000201 mm Hg)

Log Koa (Koawin est ): 8.532

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

Mackay model : 0.000112

Octanol/air (Koa) model: 8.36E-005

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 0.00403

Mackay model : 0.00888

Octanol/air (Koa) model: 0.00664

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

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 31.9281 E-12 cm3/molecule-sec

Half-Life = 0.335 Days (12-hr day; 1.5E6 OH/cm3)

Half-Life = 4.020 Hrs

Ozone Reaction:

No Ozone Reaction Estimation

Reaction With Nitrate Radicals May Be Important!

Fraction sorbed to airborne particulates (phi):

0.00645 (Junge-Pankow, Mackay avg)

0.00664 (Koa method)

Note: the sorbed fraction may be resistant to atmospheric oxidation

Soil Adsorption Coefficient (KOCWIN v2.00):

Koc : 200.1 L/kg (MCI method)

Log Koc: 2.301 (MCI method)

Koc : 534.4 L/kg (Kow method)

Log Koc: 2.728 (Kow method)

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

Total Kb for pH > 8 at 25 deg C : 8.224E-002 L/mol-sec

Kb Half-Life at pH 8: 97.540 days

Kb Half-Life at pH 7: 2.670 years

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

Bioaccumulation Estimates (BCFBAF v3.00):

Log BCF from regression-based method = 1.803 (BCF = 63.59 L/kg wet-wt)

Log Biotransformation Half-life (HL) = -1.3884 days (HL = 0.04089 days)

Log BCF Arnot-Gobas method (upper trophic) = 1.206 (BCF = 16.07)

Log BAF Arnot-Gobas method (upper trophic) = 1.206 (BAF = 16.07)

log Kow used: 3.24 (estimated)

Volatilization from Water:

Henry LC: 1.25E-007 atm-m3/mole (estimated by Bond SAR Method)

Half-Life from Model River: 7016 hours (292.3 days)

Half-Life from Model Lake : 7.666E+004 hours (3194 days)

Removal In Wastewater Treatment:

Total removal: 8.34 percent

Total biodegradation: 0.15 percent

Total sludge adsorption: 8.19 percent

Total to Air: 0.01 percent

(using 10000 hr Bio P,A,S)

Level III Fugacity Model:

Mass Amount Half-Life Emissions

(percent) (hr) (kg/hr)

Air 0.564 8.04 1000

Water 24.2 360 1000

Soil 75 720 1000

Sediment 0.231 3.24e+003 0

Persistence Time: 507 hr

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