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CAS Num: 000536-45-8

SMILES : OC(=O)c1ccc(OC)cc1

CHEM :

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) = 1.96

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): 0.000144 (Modified Grain method)

VP (Pa, 25 deg C) : 0.0192 (Modified Grain method)

MP (exp database): 185 deg C

BP (exp database): 276.5 deg C

Subcooled liquid VP: 0.00673 mm Hg (25 deg C, Mod-Grain method)

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

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

Water Solubility at 25 deg C (mg/L): 1573

log Kow used: 1.96 (expkow database)

no-melting pt equation used

Water Sol (Exper. database match) = 530 mg/L (37 deg C)

Exper. Ref: YALKOWSKY,SH & DANNENFELSER,RM (1992)

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: 1.833E-008 atm-m3/mole (1.857E-003 Pa-m3/mole)

VP: 0.000144 mm Hg (source: MPBPVP)

WS: 1.57E+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: -6.582 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 8.542

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): 0.897 Pa (0.00673 mm Hg)

Log Koa (Koawin est ): 8.542

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

Mackay model : 3.34E-006

Octanol/air (Koa) model: 8.55E-005

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 0.000121

Mackay model : 0.000267

Octanol/air (Koa) model: 0.00679

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

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 9.3119 E-12 cm3/molecule-sec

Half-Life = 1.149 Days (12-hr day; 1.5E6 OH/cm3)

Half-Life = 13.784 Hrs

Ozone Reaction:

No Ozone Reaction Estimation

Fraction sorbed to airborne particulates (phi):

0.000194 (Junge-Pankow, Mackay avg)

0.00679 (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 : 19.76 L/kg (Kow method)

Log Koc: 1.296 (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) = -0.5113 days (HL = 0.3081 days)

Log BCF Arnot-Gobas method (upper trophic) = 0.970 (BCF = 9.336)

Log BAF Arnot-Gobas method (upper trophic) = 0.970 (BAF = 9.336)

log Kow used: 1.96 (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: 2.21 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 0.602 27.6 1000

Water 32.3 360 1000

Soil 67 720 1000

Sediment 0.0736 3.24e+003 0

Persistence Time: 555 hr

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