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CAS Num: 053751-40-9

SMILES : c(cc(c1)COC(=O)C)c(OC)c1OC

CHEM : BENZENEMETHANOL, 3,4-DIMETHOXY-, ACETATE

MOL FOR: C11 H14 O4

MOL WT : 210.23

------------------------------ 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) = 1.73

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

Boiling Pt (deg C): 286.30 (Adapted Stein & Brown method)

Melting Pt (deg C): 66.16 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 0.00166 (Modified Grain method)

VP (Pa, 25 deg C) : 0.221 (Modified Grain method)

Subcooled liquid VP: 0.00403 mm Hg (25 deg C, Mod-Grain method)

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

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

Water Solubility at 25 deg C (mg/L): 1301

log Kow used: 1.73 (estimated)

no-melting pt equation used

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 260.21 mg/L

ECOSAR Class Program (ECOSAR v1.00):

Class(es) found:

Esters

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

Bond Method : 4.95E-008 atm-m3/mole (5.02E-003 Pa-m3/mole)

Group Method: 9.96E-007 atm-m3/mole (1.01E-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: 3.529E-007 atm-m3/mole (3.576E-002 Pa-m3/mole)

VP: 0.00166 mm Hg (source: MPBPVP)

WS: 1.3E+003 mg/L (source: WSKOWWIN)

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

Log Kow used: 1.73 (KowWin est)

Log Kaw used: -5.694 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 7.424

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 1.0855

Biowin2 (Non-Linear Model) : 0.9998

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 2.7586 (weeks )

Biowin4 (Primary Survey Model) : 3.9276 (days )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 0.7911

Biowin6 (MITI Non-Linear Model): 0.8632

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): 0.8316

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): 0.537 Pa (0.00403 mm Hg)

Log Koa (Koawin est ): 7.424

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

Mackay model : 5.58E-006

Octanol/air (Koa) model: 6.52E-006

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 0.000202

Mackay model : 0.000446

Octanol/air (Koa) model: 0.000521

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

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 49.4168 E-12 cm3/molecule-sec

Half-Life = 0.216 Days (12-hr day; 1.5E6 OH/cm3)

Half-Life = 2.597 Hrs

Ozone Reaction:

No Ozone Reaction Estimation

Fraction sorbed to airborne particulates (phi):

0.000324 (Junge-Pankow, Mackay avg)

0.000521 (Koa method)

Note: the sorbed fraction may be resistant to atmospheric oxidation

Soil Adsorption Coefficient (KOCWIN v2.00):

Koc : 48.02 L/kg (MCI method)

Log Koc: 1.681 (MCI method)

Koc : 84.77 L/kg (Kow method)

Log Koc: 1.928 (Kow method)

Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:

Total Kb for pH > 8 at 25 deg C : 4.047E-001 L/mol-sec

Kb Half-Life at pH 8: 19.824 days

Kb Half-Life at pH 7: 198.236 days

(Total Kb applies only to esters, carbmates, alkyl halides)

Bioaccumulation Estimates (BCFBAF v3.00):

Log BCF from regression-based method = 0.806 (BCF = 6.394 L/kg wet-wt)

Log Biotransformation Half-life (HL) = -1.6748 days (HL = 0.02114 days)

Log BCF Arnot-Gobas method (upper trophic) = 0.465 (BCF = 2.917)

Log BAF Arnot-Gobas method (upper trophic) = 0.465 (BAF = 2.917)

log Kow used: 1.73 (estimated)

Volatilization from Water:

Henry LC: 9.96E-007 atm-m3/mole (estimated by Group SAR Method)

Half-Life from Model River: 853.8 hours (35.57 days)

Half-Life from Model Lake : 9436 hours (393.2 days)

Removal In Wastewater Treatment:

Total removal: 2.12 percent

Total biodegradation: 0.09 percent

Total sludge adsorption: 1.97 percent

Total to Air: 0.06 percent

(using 10000 hr Bio P,A,S)

Level III Fugacity Model:

Mass Amount Half-Life Emissions

(percent) (hr) (kg/hr)

Air 0.555 5.19 1000

Water 30.9 360 1000

Soil 68.4 720 1000

Sediment 0.118 3.24e+003 0

Persistence Time: 424 hr

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