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CAS Num: 000533-31-3

SMILES : O(c(c(O1)cc(O)c2)c2)C1

CHEM : 1,3-Benzodioxol-5-ol

MOL FOR: C7 H6 O3

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) = 1.57

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

Boiling Pt (deg C): 247.70 (Adapted Stein & Brown method)

Melting Pt (deg C): 53.60 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 0.00689 (Modified Grain method)

VP (Pa, 25 deg C) : 0.919 (Modified Grain method)

Subcooled liquid VP: 0.0127 mm Hg (25 deg C, Mod-Grain method)

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

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

Water Solubility at 25 deg C (mg/L): 1.465e+004

log Kow used: 1.57 (estimated)

no-melting pt equation used

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 5487.4 mg/L

ECOSAR Class Program (ECOSAR v1.00):

Class(es) found:

Phenols

Benzodioxoles

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

Bond Method : 6.52E-010 atm-m3/mole (6.60E-005 Pa-m3/mole)

Group Method: 8.68E-006 atm-m3/mole (8.79E-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: 8.547E-008 atm-m3/mole (8.660E-003 Pa-m3/mole)

VP: 0.00689 mm Hg (source: MPBPVP)

WS: 1.47E+004 mg/L (source: WSKOWWIN)

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

Log Kow used: 1.57 (KowWin est)

Log Kaw used: -7.574 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 9.144

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 1.0614

Biowin2 (Non-Linear Model) : 0.9984

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 2.8341 (weeks )

Biowin4 (Primary Survey Model) : 3.8424 (days )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 0.8003

Biowin6 (MITI Non-Linear Model): 0.9063

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): 0.8665

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): 1.69 Pa (0.0127 mm Hg)

Log Koa (Koawin est ): 9.144

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

Mackay model : 1.77E-006

Octanol/air (Koa) model: 0.000342

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 6.4E-005

Mackay model : 0.000142

Octanol/air (Koa) model: 0.0266

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

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 202.3278 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

Reaction With Nitrate Radicals May Be Important!

Fraction sorbed to airborne particulates (phi):

0.000103 (Junge-Pankow, Mackay avg)

0.0266 (Koa method)

Note: the sorbed fraction may be resistant to atmospheric oxidation

Soil Adsorption Coefficient (KOCWIN v2.00):

Koc : 47.71 L/kg (MCI method)

Log Koc: 1.679 (MCI method)

Koc : 118.1 L/kg (Kow method)

Log Koc: 2.072 (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 = 0.706 (BCF = 5.081 L/kg wet-wt)

Log Biotransformation Half-life (HL) = -1.0536 days (HL = 0.08839 days)

Log BCF Arnot-Gobas method (upper trophic) = 0.578 (BCF = 3.785)

Log BAF Arnot-Gobas method (upper trophic) = 0.578 (BAF = 3.785)

log Kow used: 1.57 (estimated)

Volatilization from Water:

Henry LC: 8.68E-006 atm-m3/mole (estimated by Group SAR Method)

Half-Life from Model River: 80.47 hours (3.353 days)

Half-Life from Model Lake : 976.4 hours (40.68 days)

Removal In Wastewater Treatment:

Total removal: 2.47 percent

Total biodegradation: 0.09 percent

Total sludge adsorption: 1.89 percent

Total to Air: 0.49 percent

(using 10000 hr Bio P,A,S)

Level III Fugacity Model:

Mass Amount Half-Life Emissions

(percent) (hr) (kg/hr)

Air 0.159 1.27 1000

Water 31.1 360 1000

Soil 68.6 720 1000

Sediment 0.118 3.24e+003 0

Persistence Time: 407 hr

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