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CAS Num: 000099-76-3

SMILES : O=C(OC)c(ccc(O)c1)c1

CHEM : Benzoic acid, 4-hydroxy-, methyl ester


MOL WT : 152.15

------------------------------ 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) = 2.00

Log Kow (Exper. database match) = 1.96

Exper. Ref: HANSCH,C ET AL. (1995)

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

Boiling Pt (deg C): 252.18 (Adapted Stein & Brown method)

Melting Pt (deg C): 51.47 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 0.000855 (Modified Grain method)

VP (Pa, 25 deg C) : 0.114 (Modified Grain method)

MP (exp database): 131 deg C

BP (exp database): 275 dec deg C

Subcooled liquid VP: 0.00986 mm Hg (25 deg C, Mod-Grain method)

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

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

Water Solubility at 25 deg C (mg/L): 5981

log Kow used: 1.96 (expkow database)

no-melting pt equation used

Water Sol (Exper. database match) = 2500 mg/L (25 deg C)

Exper. Ref: YALKOWSKY,SH & HE,Y (2003)

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 4250.6 mg/L

ECOSAR Class Program (ECOSAR v1.00):

Class(es) found:



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

Bond Method : 3.61E-009 atm-m3/mole (3.66E-004 Pa-m3/mole)

Group Method: 2.23E-009 atm-m3/mole (2.26E-004 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: 2.862E-008 atm-m3/mole (2.900E-003 Pa-m3/mole)

VP: 0.000855 mm Hg (source: MPBPVP)

WS: 5.98E+003 mg/L (source: WSKOWWIN)

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

Log Kow used: 1.96 (exp database)

Log Kaw used: -6.831 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 8.791

Log Koa (experimental database): 8.570

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 0.9651

Biowin2 (Non-Linear Model) : 0.9971

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 3.0595 (weeks )

Biowin4 (Primary Survey Model) : 3.8969 (days )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 0.7007

Biowin6 (MITI Non-Linear Model): 0.8275

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): 0.6274

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): 1.31 Pa (0.00986 mm Hg)

Log Koa (Exp database): 8.570

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

Mackay model : 2.28E-006

Octanol/air (Koa) model: 9.12E-005

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 8.24E-005

Mackay model : 0.000183

Octanol/air (Koa) model: 0.00724

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

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 11.0649 E-12 cm3/molecule-sec

Half-Life = 0.967 Days (12-hr day; 1.5E6 OH/cm3)

Half-Life = 11.600 Hrs

Ozone Reaction:

No Ozone Reaction Estimation

Reaction With Nitrate Radicals May Be Important!

Fraction sorbed to airborne particulates (phi):

0.000132 (Junge-Pankow, Mackay avg)

0.00724 (Koa method)

Note: the sorbed fraction may be resistant to atmospheric oxidation

Soil Adsorption Coefficient (KOCWIN v2.00):

Koc : 86.29 L/kg (MCI method)

Log Koc: 1.936 (MCI method)

Koc : 129 L/kg (Kow method)

Log Koc: 2.110 (Kow method)

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

Total Kb for pH > 8 at 25 deg C : 6.365E-003 L/mol-sec

Kb Half-Life at pH 8: 3.451 years

Kb Half-Life at pH 7: 34.506 years

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

Bioaccumulation Estimates (BCFBAF v3.00):

Log BCF from regression-based method = 0.960 (BCF = 9.124 L/kg wet-wt)

Log Biotransformation Half-life (HL) = -1.6752 days (HL = 0.02112 days)

Log BCF Arnot-Gobas method (upper trophic) = 0.589 (BCF = 3.883)

Log BAF Arnot-Gobas method (upper trophic) = 0.589 (BAF = 3.883)

log Kow used: 1.96 (expkow database)

Volatilization from Water:

Henry LC: 2.23E-009 atm-m3/mole (estimated by Group SAR Method)

Half-Life from Model River: 3.239E+005 hours (1.349E+004 days)

Half-Life from Model Lake : 3.533E+006 hours (1.472E+005 days)

Removal In Wastewater Treatment:

Total removal: 2.21 percent

Total biodegradation: 0.10 percent

Total sludge adsorption: 2.12 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 0.0401 23.2 1000

Water 20 360 1000

Soil 79.9 720 1000

Sediment 0.106 3.24e+003 0

Persistence Time: 730 hr

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