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CAS Num: 000091-10-1

SMILES : O(c(c(O)c(OC)cc1)c1)C

CHEM : Phenol, 2,6-dimethoxy-

MOL FOR: C8 H10 O3

MOL WT : 154.17

------------------------------ 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) = 1.16

Log Kow (Exper. database match) = 1.15

Exper. Ref: SOTOMATSU,T ET AL. (1993)

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

Boiling Pt (deg C): 249.07 (Adapted Stein & Brown method)

Melting Pt (deg C): 55.14 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 0.00307 (Modified Grain method)

VP (Pa, 25 deg C) : 0.41 (Modified Grain method)

MP (exp database): 56.5 deg C

BP (exp database): 261 deg C

Subcooled liquid VP: 0.00602 mm Hg (25 deg C, Mod-Grain method)

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

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

Water Solubility at 25 deg C (mg/L): 7578

log Kow used: 1.15 (expkow database)

no-melting pt equation used

Water Sol (Exper. database match) = 1.72e+004 mg/L (13 deg C)


Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 16632 mg/L

ECOSAR Class Program (ECOSAR v1.00):

Class(es) found:


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

Bond Method : 1.96E-009 atm-m3/mole (1.99E-004 Pa-m3/mole)

Group Method: 4.35E-007 atm-m3/mole (4.41E-002 Pa-m3/mole)

Exper Database: 2.31E-07 atm-m3/mole (2.34E-002 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: 8.218E-008 atm-m3/mole (8.327E-003 Pa-m3/mole)

VP: 0.00307 mm Hg (source: MPBPVP)

WS: 7.58E+003 mg/L (source: WSKOWWIN)

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

Log Kow used: 1.15 (exp database)

Log Kaw used: -5.025 (exp database)

Log Koa (KOAWIN v1.10 estimate): 6.175

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 1.0538

Biowin2 (Non-Linear Model) : 0.9980

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 2.7986 (weeks )

Biowin4 (Primary Survey Model) : 3.8192 (days )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 0.7337

Biowin6 (MITI Non-Linear Model): 0.8332

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): 0.8274

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): 0.803 Pa (0.00602 mm Hg)

Log Koa (Koawin est ): 6.175

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

Mackay model : 3.74E-006

Octanol/air (Koa) model: 3.67E-007

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 0.000135

Mackay model : 0.000299

Octanol/air (Koa) model: 2.94E-005

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

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 165.0668 E-12 cm3/molecule-sec

Half-Life = 0.065 Days (12-hr day; 1.5E6 OH/cm3)

Half-Life = 0.778 Hrs

Ozone Reaction:

No Ozone Reaction Estimation

Reaction With Nitrate Radicals May Be Important!

Fraction sorbed to airborne particulates (phi):

0.000217 (Junge-Pankow, Mackay avg)

2.94E-005 (Koa method)

Note: the sorbed fraction may be resistant to atmospheric oxidation

Soil Adsorption Coefficient (KOCWIN v2.00):

Koc : 80.04 L/kg (MCI method)

Log Koc: 1.903 (MCI method)

Koc : 69.17 L/kg (Kow method)

Log Koc: 1.840 (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 = 0.426 (BCF = 2.665 L/kg wet-wt)

Log Biotransformation Half-life (HL) = -1.3289 days (HL = 0.0469 days)

Log BCF Arnot-Gobas method (upper trophic) = 0.263 (BCF = 1.833)

Log BAF Arnot-Gobas method (upper trophic) = 0.263 (BAF = 1.833)

log Kow used: 1.15 (expkow database)

Volatilization from Water:

Henry LC: 2.31E-007 atm-m3/mole (Henry experimental database)

Half-Life from Model River: 3148 hours (131.2 days)

Half-Life from Model Lake : 3.445E+004 hours (1435 days)

Removal In Wastewater Treatment:

Total removal: 1.92 percent

Total biodegradation: 0.09 percent

Total sludge adsorption: 1.81 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 0.165 1.56 1000

Water 28.7 360 1000

Soil 70.9 720 1000

Sediment 0.146 3.24e+003 0

Persistence Time: 439 hr

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