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CAS Num: 001131-62-0

SMILES : O=C(c(ccc(OC)c1OC)c1)C

CHEM : Ethanone, 1-(3,4-dimethoxyphenyl)-

MOL FOR: C10 H12 O3

MOL WT : 180.21

------------------------------ 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) = 1.32

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

Boiling Pt (deg C): 265.34 (Adapted Stein & Brown method)

Melting Pt (deg C): 58.21 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 0.00224 (Modified Grain method)

VP (Pa, 25 deg C) : 0.298 (Modified Grain method)

MP (exp database): 51 deg C

BP (exp database): 287 deg C

Subcooled liquid VP: 0.00388 mm Hg (25 deg C, Mod-Grain method)

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

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

Water Solubility at 25 deg C (mg/L): 4110

log Kow used: 1.32 (estimated)

no-melting pt equation used

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 2041.9 mg/L

ECOSAR Class Program (ECOSAR v1.00):

Class(es) found:

Neutral Organics

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

Bond Method : 3.43E-008 atm-m3/mole (3.48E-003 Pa-m3/mole)

Group Method: 7.22E-006 atm-m3/mole (7.31E-001 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: 1.292E-007 atm-m3/mole (1.309E-002 Pa-m3/mole)

VP: 0.00224 mm Hg (source: MPBPVP)

WS: 4.11E+003 mg/L (source: WSKOWWIN)

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

Log Kow used: 1.32 (KowWin est)

Log Kaw used: -5.853 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 7.173

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 0.9324

Biowin2 (Non-Linear Model) : 0.9889

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 2.6622 (weeks-months)

Biowin4 (Primary Survey Model) : 3.7198 (days-weeks )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 0.7101

Biowin6 (MITI Non-Linear Model): 0.7722

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): 0.2752

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): 0.517 Pa (0.00388 mm Hg)

Log Koa (Koawin est ): 7.173

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

Mackay model : 5.8E-006

Octanol/air (Koa) model: 3.66E-006

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 0.000209

Mackay model : 0.000464

Octanol/air (Koa) model: 0.000292

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

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 18.7178 E-12 cm3/molecule-sec

Half-Life = 0.571 Days (12-hr day; 1.5E6 OH/cm3)

Half-Life = 6.857 Hrs

Ozone Reaction:

No Ozone Reaction Estimation

Fraction sorbed to airborne particulates (phi):

0.000337 (Junge-Pankow, Mackay avg)

0.000292 (Koa method)

Note: the sorbed fraction may be resistant to atmospheric oxidation

Soil Adsorption Coefficient (KOCWIN v2.00):

Koc : 21.72 L/kg (MCI method)

Log Koc: 1.337 (MCI method)

Koc : 91.76 L/kg (Kow method)

Log Koc: 1.963 (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 = -0.048 (BCF = 0.8952 L/kg wet-wt)

Log Biotransformation Half-life (HL) = -0.8060 days (HL = 0.1563 days)

Log BCF Arnot-Gobas method (upper trophic) = 0.441 (BCF = 2.76)

Log BAF Arnot-Gobas method (upper trophic) = 0.441 (BAF = 2.76)

log Kow used: 1.32 (estimated)

Volatilization from Water:

Henry LC: 7.22E-006 atm-m3/mole (estimated by Group SAR Method)

Half-Life from Model River: 110.2 hours (4.593 days)

Half-Life from Model Lake : 1315 hours (54.79 days)

Removal In Wastewater Treatment:

Total removal: 2.33 percent

Total biodegradation: 0.09 percent

Total sludge adsorption: 1.83 percent

Total to Air: 0.40 percent

(using 10000 hr Bio P,A,S)

Level III Fugacity Model:

Mass Amount Half-Life Emissions

(percent) (hr) (kg/hr)

Air 0.929 13.7 1000

Water 36.8 900 1000

Soil 62.1 1.8e+003 1000

Sediment 0.108 8.1e+003 0

Persistence Time: 688 hr

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