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CAS Number: 452-86-8

SMILES : Oc(c(O)cc(c1)C)c1

CHEM : 1,2-Benzenediol, 4-methyl-

MOL FOR: C7 H8 O2

MOL WT : 124.14

------------------------------ EPI SUMMARY (v4.10) --------------------------

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 v1.68 estimate) = 1.58

Log Kow (Exper. database match) = 1.37

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

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

Boiling Pt (deg C): 247.75 (Adapted Stein & Brown method)

Melting Pt (deg C): 59.59 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 0.00204 (Modified Grain method)

VP (Pa, 25 deg C) : 0.272 (Modified Grain method)

MP (exp database): 65 deg C

BP (exp database): 251 deg C

Subcooled liquid VP: 0.00483 mm Hg (25 deg C, Mod-Grain method)

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

Water Solubility Estimate from Log Kow (WSKOW v1.42):

Water Solubility at 25 deg C (mg/L): 2.49e+004

log Kow used: 1.37 (expkow database)

no-melting pt equation used

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 1.0426e+005 mg/L

ECOSAR Class Program (ECOSAR v1.00):

Class(es) found:

Phenols, Poly

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

Bond Method : 6.44E-011 atm-m3/mole (6.52E-006 Pa-m3/mole)

Group Method: 8.68E-011 atm-m3/mole (8.79E-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: 1.338E-008 atm-m3/mole (1.356E-003 Pa-m3/mole)

VP: 0.00204 mm Hg (source: MPBPVP)

WS: 2.49E+004 mg/L (source: WSKOWWIN)

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

Log Kow used: 1.37 (exp database)

Log Kaw used: -8.580 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 9.950

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 0.9747

Biowin2 (Non-Linear Model) : 0.9744

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 2.9627 (weeks )

Biowin4 (Primary Survey Model) : 3.6795 (days-weeks )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 0.5374

Biowin6 (MITI Non-Linear Model): 0.6425

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): 0.3395

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): 0.644 Pa (0.00483 mm Hg)

Log Koa (Koawin est ): 9.950

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

Mackay model : 4.66E-006

Octanol/air (Koa) model: 0.00219

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 0.000168

Mackay model : 0.000373

Octanol/air (Koa) model: 0.149

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

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 60.3123 E-12 cm3/molecule-sec

Half-Life = 0.177 Days (12-hr day; 1.5E6 OH/cm3)

Half-Life = 2.128 Hrs

Ozone Reaction:

No Ozone Reaction Estimation

Reaction With Nitrate Radicals May Be Important!

Fraction sorbed to airborne particulates (phi):

0.00027 (Junge-Pankow, Mackay avg)

0.149 (Koa method)

Note: the sorbed fraction may be resistant to atmospheric oxidation

Soil Adsorption Coefficient (KOCWIN v2.00):

Koc : 393.7 L/kg (MCI method)

Log Koc: 2.595 (MCI method)

Koc : 103.9 L/kg (Kow method)

Log Koc: 2.017 (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 v3.01):

Log BCF from regression-based method = 0.571 (BCF = 3.723 L/kg wet-wt)

Log Biotransformation Half-life (HL) = -1.9175 days (HL = 0.01209 days)

Log BCF Arnot-Gobas method (upper trophic) = 0.204 (BCF = 1.599)

Log BAF Arnot-Gobas method (upper trophic) = 0.204 (BAF = 1.599)

log Kow used: 1.37 (expkow database)

Volatilization from Water:

Henry LC: 8.68E-011 atm-m3/mole (estimated by Group SAR Method)

Half-Life from Model River: 7.515E+006 hours (3.131E+005 days)

Half-Life from Model Lake : 8.199E+007 hours (3.416E+006 days)

Removal In Wastewater Treatment:

Total removal: 1.94 percent

Total biodegradation: 0.09 percent

Total sludge adsorption: 1.85 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 0.00152 1.65 1000

Water 17 360 1000

Soil 82.7 720 1000

Sediment 0.275 3.24e+003 0

Persistence Time: 769 hr

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