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CAS Number: 87-18-3

SMILES : O=C(Oc(ccc(c1)C(C)(C)C)c1)c(c(O)ccc2)c2

CHEM : Benzoic acid, 2-hydroxy-, 4-(1,1-dimethylethyl)phenyl ester

MOL FOR: C17 H18 O3

MOL WT : 270.33

------------------------------ 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) = 5.73

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

Boiling Pt (deg C): 378.08 (Adapted Stein & Brown method)

Melting Pt (deg C): 137.83 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 2.98E-006 (Modified Grain method)

VP (Pa, 25 deg C) : 0.000397 (Modified Grain method)

MP (exp database): 62.0 deg C

Subcooled liquid VP: 6.59E-006 mm Hg (25 deg C, Mod-Grain method)

: 0.000879 Pa (25 deg C, Mod-Grain method)

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

Water Solubility at 25 deg C (mg/L): 0.8844

log Kow used: 5.73 (estimated)

no-melting pt equation used

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 1.7172 mg/L

ECOSAR Class Program (ECOSAR v1.00):

Class(es) found:

Esters

Phenols

Salicylates

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

Bond Method : 4.34E-006 atm-m3/mole (4.40E-001 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: 1.199E-006 atm-m3/mole (1.214E-001 Pa-m3/mole)

VP: 2.98E-006 mm Hg (source: MPBPVP)

WS: 0.884 mg/L (source: WSKOWWIN)

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

Log Kow used: 5.73 (KowWin est)

Log Kaw used: -3.751 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 9.481

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 0.7249

Biowin2 (Non-Linear Model) : 0.9195

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 2.5862 (weeks-months)

Biowin4 (Primary Survey Model) : 3.5729 (days-weeks )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 0.4505

Biowin6 (MITI Non-Linear Model): 0.2838

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): -0.2477

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): 0.000879 Pa (6.59E-006 mm Hg)

Log Koa (Koawin est ): 9.481

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

Mackay model : 0.00341

Octanol/air (Koa) model: 0.000743

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 0.11

Mackay model : 0.215

Octanol/air (Koa) model: 0.0561

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

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 34.1780 E-12 cm3/molecule-sec

Half-Life = 0.313 Days (12-hr day; 1.5E6 OH/cm3)

Half-Life = 3.755 Hrs

Ozone Reaction:

No Ozone Reaction Estimation

Reaction With Nitrate Radicals May Be Important!

Fraction sorbed to airborne particulates (phi):

0.162 (Junge-Pankow, Mackay avg)

0.0561 (Koa method)

Note: the sorbed fraction may be resistant to atmospheric oxidation

Soil Adsorption Coefficient (KOCWIN v2.00):

Koc : 1.242E+004 L/kg (MCI method)

Log Koc: 4.094 (MCI method)

Koc : 1.57E+004 L/kg (Kow method)

Log Koc: 4.196 (Kow method)

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

Total Kb for pH > 8 at 25 deg C : 2.650E-001 L/mol-sec

Kb Half-Life at pH 8: 30.275 days

Kb Half-Life at pH 7: 302.749 days

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

Bioaccumulation Estimates (BCFBAF v3.00):

Log BCF from regression-based method = 3.448 (BCF = 2802 L/kg wet-wt)

Log Biotransformation Half-life (HL) = 0.0099 days (HL = 1.023 days)

Log BCF Arnot-Gobas method (upper trophic) = 2.586 (BCF = 385.4)

Log BAF Arnot-Gobas method (upper trophic) = 2.599 (BAF = 396.8)

log Kow used: 5.73 (estimated)

Volatilization from Water:

Henry LC: 4.34E-006 atm-m3/mole (estimated by Bond SAR Method)

Half-Life from Model River: 223.5 hours (9.312 days)

Half-Life from Model Lake : 2576 hours (107.3 days)

Removal In Wastewater Treatment:

Total removal: 90.58 percent

Total biodegradation: 0.76 percent

Total sludge adsorption: 89.81 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 0.278 7.51 1000

Water 15.1 900 1000

Soil 74 1.8e+003 1000

Sediment 10.6 8.1e+003 0

Persistence Time: 1.18e+003 hr

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