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CAS Num: 000121-32-4

SMILES : O=Cc(ccc(O)c1OCC)c1

CHEM : Benzaldehyde, 3-ethoxy-4-hydroxy-

MOL FOR: C9 H10 O3

MOL WT : 166.18

------------------------------ 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) = 1.55

Log Kow (Exper. database match) = 1.58

Exper. Ref: BAZACO,JF & COCA,CM (1989)

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

Boiling Pt (deg C): 290.04 (Adapted Stein & Brown method)

Melting Pt (deg C): 81.44 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 0.000293 (Modified Grain method)

VP (Pa, 25 deg C) : 0.039 (Modified Grain method)

MP (exp database): 77.5 deg C

BP (exp database): 294 deg C

VP (exp database): 1.04E-05 mm Hg (1.39E-003 Pa) at 25 deg C

Subcooled liquid VP: 3.44E-005 mm Hg (25 deg C, exp database VP )

: 0.00458 Pa (25 deg C, exp database VP )

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

Water Solubility at 25 deg C (mg/L): 2867

log Kow used: 1.58 (expkow database)

no-melting pt equation used

Water Sol (Exper. database match) = 2820 mg/L (25 deg C)

Exper. Ref: JIN,LJ ET AL. (1998)

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 3498.4 mg/L

ECOSAR Class Program (ECOSAR v1.00):

Class(es) found:

Aldehydes (Mono)


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

Bond Method : 1.10E-010 atm-m3/mole (1.11E-005 Pa-m3/mole)

Group Method: 3.79E-009 atm-m3/mole (3.84E-004 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: 2.235E-008 atm-m3/mole (2.264E-003 Pa-m3/mole)

VP: 0.000293 mm Hg (source: MPBPVP)

WS: 2.87E+003 mg/L (source: WSKOWWIN)

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

Log Kow used: 1.58 (exp database)

Log Kaw used: -8.347 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 9.927

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 1.2008

Biowin2 (Non-Linear Model) : 1.0000

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 2.8525 (weeks )

Biowin4 (Primary Survey Model) : 3.9214 (days )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 0.9631

Biowin6 (MITI Non-Linear Model): 0.9566

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): 0.8775

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): 0.00459 Pa (3.44E-005 mm Hg)

Log Koa (Koawin est ): 9.927

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

Mackay model : 0.000654

Octanol/air (Koa) model: 0.00207

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 0.0231

Mackay model : 0.0497

Octanol/air (Koa) model: 0.142

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

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 32.6848 E-12 cm3/molecule-sec

Half-Life = 0.327 Days (12-hr day; 1.5E6 OH/cm3)

Half-Life = 3.927 Hrs

Ozone Reaction:

No Ozone Reaction Estimation

Reaction With Nitrate Radicals May Be Important!

Fraction sorbed to airborne particulates (phi):

0.0364 (Junge-Pankow, Mackay avg)

0.142 (Koa method)

Note: the sorbed fraction may be resistant to atmospheric oxidation

Soil Adsorption Coefficient (KOCWIN v2.00):

Koc : 16.97 L/kg (MCI method)

Log Koc: 1.230 (MCI method)

Koc : 62.02 L/kg (Kow method)

Log Koc: 1.793 (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 = 0.709 (BCF = 5.123 L/kg wet-wt)

Log Biotransformation Half-life (HL) = -1.1325 days (HL = 0.0737 days)

Log BCF Arnot-Gobas method (upper trophic) = 0.564 (BCF = 3.663)

Log BAF Arnot-Gobas method (upper trophic) = 0.564 (BAF = 3.663)

log Kow used: 1.58 (expkow database)

Volatilization from Water:

Henry LC: 3.79E-009 atm-m3/mole (estimated by Group SAR Method)

Half-Life from Model River: 1.991E+005 hours (8298 days)

Half-Life from Model Lake : 2.173E+006 hours (9.052E+004 days)

Removal In Wastewater Treatment:

Total removal: 2.00 percent

Total biodegradation: 0.09 percent

Total sludge adsorption: 1.91 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 0.0713 7.85 1000

Water 28.3 360 1000

Soil 71.5 720 1000

Sediment 0.072 3.24e+003 0

Persistence Time: 630 hr

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