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CAS Num: 000139-85-5

SMILES : O=Cc1cc(O)c(O)cc1

CHEM : 3,4-Dihydroxybenzaldehyde


MOL WT : 138.12

------------------------------ 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) = 0.75

Log Kow (Exper. database match) = 1.09

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

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

Boiling Pt (deg C): 289.49 (Adapted Stein & Brown method)

Melting Pt (deg C): 88.36 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 2.34E-005 (Modified Grain method)

VP (Pa, 25 deg C) : 0.00312 (Modified Grain method)

MP (exp database): 153 dec deg C

Subcooled liquid VP: 0.000472 mm Hg (25 deg C, Mod-Grain method)

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

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

Water Solubility at 25 deg C (mg/L): 3.801e+004

log Kow used: 1.09 (expkow database)

no-melting pt equation used

Water Sol (Exper. database match) = 6310 mg/L (25 deg C)

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

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 1.2297e+005 mg/L

ECOSAR Class Program (ECOSAR v1.00):

Class(es) found:

Aldehydes (Mono)

Phenols, Poly

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

Bond Method : 1.45E-013 atm-m3/mole (1.47E-008 Pa-m3/mole)

Group Method: 4.25E-013 atm-m3/mole (4.31E-008 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: 1.119E-010 atm-m3/mole (1.134E-005 Pa-m3/mole)

VP: 2.34E-005 mm Hg (source: MPBPVP)

WS: 3.8E+004 mg/L (source: WSKOWWIN)

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

Log Kow used: 1.09 (exp database)

Log Kaw used: -11.227 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 12.317

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 1.1980

Biowin2 (Non-Linear Model) : 1.0000

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 3.0290 (weeks )

Biowin4 (Primary Survey Model) : 3.9245 (days )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 0.8657

Biowin6 (MITI Non-Linear Model): 0.9321

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): 0.8338

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): 0.0629 Pa (0.000472 mm Hg)

Log Koa (Koawin est ): 12.317

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

Mackay model : 4.77E-005

Octanol/air (Koa) model: 0.509

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 0.00172

Mackay model : 0.0038

Octanol/air (Koa) model: 0.976

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

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 28.7955 E-12 cm3/molecule-sec

Half-Life = 0.371 Days (12-hr day; 1.5E6 OH/cm3)

Half-Life = 4.457 Hrs

Ozone Reaction:

No Ozone Reaction Estimation

Reaction With Nitrate Radicals May Be Important!

Fraction sorbed to airborne particulates (phi):

0.00276 (Junge-Pankow, Mackay avg)

0.976 (Koa method)

Note: the sorbed fraction may be resistant to atmospheric oxidation

Soil Adsorption Coefficient (KOCWIN v2.00):

Koc : 18.66 L/kg (MCI method)

Log Koc: 1.271 (MCI method)

Koc : 42.9 L/kg (Kow method)

Log Koc: 1.632 (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 = 0.386 (BCF = 2.433 L/kg wet-wt)

Log Biotransformation Half-life (HL) = -1.8838 days (HL = 0.01307 days)

Log BCF Arnot-Gobas method (upper trophic) = 0.118 (BCF = 1.311)

Log BAF Arnot-Gobas method (upper trophic) = 0.118 (BAF = 1.311)

log Kow used: 1.09 (expkow database)

Volatilization from Water:

Henry LC: 4.25E-013 atm-m3/mole (estimated by Group SAR Method)

Half-Life from Model River: 1.619E+009 hours (6.746E+007 days)

Half-Life from Model Lake : 1.766E+010 hours (7.359E+008 days)

Removal In Wastewater Treatment:

Total removal: 1.90 percent

Total biodegradation: 0.09 percent

Total sludge adsorption: 1.80 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 8.73e-006 8.91 1000

Water 27 360 1000

Soil 72.9 720 1000

Sediment 0.0707 3.24e+003 0

Persistence Time: 670 hr

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