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CAS Number: 135-77-3

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

CHEM : Benzene, 1,2,4-trimethoxy-

MOL FOR: C9 H12 O3

MOL WT : 168.19

------------------------------ EPI SUMMARY (v4.00) --------------------------

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 v1.67 estimate) = 1.72

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

Boiling Pt (deg C): 231.74 (Adapted Stein & Brown method)

Melting Pt (deg C): 28.92 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 0.0623 (Modified Grain method)

VP (Pa, 25 deg C) : 8.31 (Modified Grain method)

Subcooled liquid VP: 0.0675 mm Hg (25 deg C, Mod-Grain method)

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

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

Water Solubility at 25 deg C (mg/L): 2135

log Kow used: 1.72 (estimated)

no-melting pt equation used

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 300.38 mg/L

ECOSAR Class Program (ECOSAR v1.00):

Class(es) found:

Neutral Organics

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

Bond Method : 1.12E-006 atm-m3/mole (1.13E-001 Pa-m3/mole)

Group Method: 2.87E-003 atm-m3/mole (2.91E+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: 6.458E-006 atm-m3/mole (6.543E-001 Pa-m3/mole)

VP: 0.0623 mm Hg (source: MPBPVP)

WS: 2.14E+003 mg/L (source: WSKOWWIN)

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

Log Kow used: 1.72 (KowWin est)

Log Kaw used: -4.339 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 6.059

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 1.0632

Biowin2 (Non-Linear Model) : 0.9994

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 2.6531 (weeks-months)

Biowin4 (Primary Survey Model) : 3.8364 (days )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 0.8233

Biowin6 (MITI Non-Linear Model): 0.8866

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): 0.8451

Ready Biodegradability Prediction: NO

Hydrocarbon Biodegradation (BioHCwin v1.01):

Structure incompatible with current estimation method!

Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:

Vapor pressure (liquid/subcooled): 9 Pa (0.0675 mm Hg)

Log Koa (Koawin est ): 6.059

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

Mackay model : 3.33E-007

Octanol/air (Koa) model: 2.81E-007

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 1.2E-005

Mackay model : 2.67E-005

Octanol/air (Koa) model: 2.25E-005

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

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 202.4888 E-12 cm3/molecule-sec

Half-Life = 0.053 Days (12-hr day; 1.5E6 OH/cm3)

Half-Life = 0.634 Hrs

Ozone Reaction:

No Ozone Reaction Estimation

Fraction sorbed to airborne particulates (phi):

1.94E-005 (Junge-Pankow, Mackay avg)

2.25E-005 (Koa method)

Note: the sorbed fraction may be resistant to atmospheric oxidation

Soil Adsorption Coefficient (KOCWIN v2.00):

Koc : 186.9 L/kg (MCI method)

Log Koc: 2.272 (MCI method)

Koc : 97.35 L/kg (Kow method)

Log Koc: 1.988 (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 = 0.801 (BCF = 6.326 L/kg wet-wt)

Log Biotransformation Half-life (HL) = -0.5415 days (HL = 0.2874 days)

Log BCF Arnot-Gobas method (upper trophic) = 0.766 (BCF = 5.837)

Log BAF Arnot-Gobas method (upper trophic) = 0.766 (BAF = 5.837)

log Kow used: 1.72 (estimated)

Volatilization from Water:

Henry LC: 0.00287 atm-m3/mole (estimated by Group SAR Method)

Half-Life from Model River: 1.588 hours

Half-Life from Model Lake : 126.1 hours (5.253 days)

Removal In Wastewater Treatment:

Total removal: 54.03 percent

Total biodegradation: 0.05 percent

Total sludge adsorption: 1.12 percent

Total to Air: 52.86 percent

(using 10000 hr Bio P,A,S)

Level III Fugacity Model:

Mass Amount Half-Life Emissions

(percent) (hr) (kg/hr)

Air 0.721 1.27 1000

Water 41.4 900 1000

Soil 57.5 1.8e+003 1000

Sediment 0.458 8.1e+003 0

Persistence Time: 201 hr

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