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CAS Num: 000586-38-9

SMILES : O=C(O)c(cccc1OC)c1

CHEM : Benzoic acid, 3-methoxy-

MOL FOR: C8 H8 O3

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) = 1.96

Log Kow (Exper. database match) = 2.02

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

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

Boiling Pt (deg C): 283.34 (Adapted Stein & Brown method)

Melting Pt (deg C): 77.37 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 0.000739 (Modified Grain method)

VP (Pa, 25 deg C) : 0.0986 (Modified Grain method)

MP (exp database): 107 deg C

BP (exp database): 170 @ 10 mm Hg deg C

Subcooled liquid VP: 0.0047 mm Hg (25 deg C, Mod-Grain method)

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

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

Water Solubility at 25 deg C (mg/L): 1398

log Kow used: 2.02 (expkow database)

no-melting pt equation used

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 874.24 mg/L

ECOSAR Class Program (ECOSAR v1.00):

Class(es) found:

Neutral Organics-acid

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

Bond Method : 6.41E-009 atm-m3/mole (6.50E-004 Pa-m3/mole)

Group Method: 3.70E-008 atm-m3/mole (3.75E-003 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: 1.058E-007 atm-m3/mole (1.072E-002 Pa-m3/mole)

VP: 0.000739 mm Hg (source: MPBPVP)

WS: 1.4E+003 mg/L (source: WSKOWWIN)

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

Log Kow used: 2.02 (exp database)

Log Kaw used: -6.582 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 8.602

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 0.9839

Biowin2 (Non-Linear Model) : 0.9960

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 2.8927 (weeks )

Biowin4 (Primary Survey Model) : 3.7131 (days-weeks )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 0.8650

Biowin6 (MITI Non-Linear Model): 0.9169

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): 0.8184

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): 0.627 Pa (0.0047 mm Hg)

Log Koa (Koawin est ): 8.602

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

Mackay model : 4.79E-006

Octanol/air (Koa) model: 9.82E-005

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 0.000173

Mackay model : 0.000383

Octanol/air (Koa) model: 0.00779

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

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 7.2161 E-12 cm3/molecule-sec

Half-Life = 1.482 Days (12-hr day; 1.5E6 OH/cm3)

Half-Life = 17.787 Hrs

Ozone Reaction:

No Ozone Reaction Estimation

Fraction sorbed to airborne particulates (phi):

0.000278 (Junge-Pankow, Mackay avg)

0.00779 (Koa method)

Note: the sorbed fraction may be resistant to atmospheric oxidation

Soil Adsorption Coefficient (KOCWIN v2.00):

Koc : 10.61 L/kg (MCI method)

Log Koc: 1.026 (MCI method)

Koc : 21.33 L/kg (Kow method)

Log Koc: 1.329 (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 v3.00):

Log BCF from regression-based method = 0.500 (BCF = 3.162 L/kg wet-wt)

Log Biotransformation Half-life (HL) = -0.4929 days (HL = 0.3214 days)

Log BCF Arnot-Gobas method (upper trophic) = 1.023 (BCF = 10.55)

Log BAF Arnot-Gobas method (upper trophic) = 1.023 (BAF = 10.55)

log Kow used: 2.02 (expkow database)

Volatilization from Water:

Henry LC: 3.7E-008 atm-m3/mole (estimated by Group SAR Method)

Half-Life from Model River: 1.952E+004 hours (813.3 days)

Half-Life from Model Lake : 2.13E+005 hours (8877 days)

Removal In Wastewater Treatment:

Total removal: 2.27 percent

Total biodegradation: 0.10 percent

Total sludge adsorption: 2.17 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 0.625 35.6 1000

Water 32 360 1000

Soil 67.3 720 1000

Sediment 0.0729 3.24e+003 0

Persistence Time: 565 hr

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