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CAS Number: 102-29-4

SMILES : O=C(Oc(cccc1O)c1)C

CHEM : 1,3-Benzenediol, monoacetate


MOL WT : 152.15

------------------------------ EPI SUMMARY (v4.10) --------------------------

Physical Property Inputs:

Log Kow (octanol-water): ------

Boiling Point (deg C) : ------

Melting Point (deg C) : ------

Vapor Pressure (mm Hg) : ------

Water Solubility (mg/L): ------

Henry LC (atm-m3/mole) : ------

Log Octanol-Water Partition Coef (SRC):

Log Kow (KOWWIN v1.68 estimate) = 1.11

Log Kow (Exper. database match) = 1.23

Exper. Ref: HANSCH,C ET AL. (1995)

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

Boiling Pt (deg C): 252.18 (Adapted Stein & Brown method)

Melting Pt (deg C): 51.47 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 0.000989 (Modified Grain method)

VP (Pa, 25 deg C) : 0.132 (Modified Grain method)

BP (exp database): 283 deg C

Subcooled liquid VP: 0.00173 mm Hg (25 deg C, Mod-Grain method)

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

Water Solubility Estimate from Log Kow (WSKOW v1.42):

Water Solubility at 25 deg C (mg/L): 2.513e+004

log Kow used: 1.23 (expkow database)

no-melting pt equation used

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 83254 mg/L

ECOSAR Class Program (ECOSAR v1.00):

Class(es) found:



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

Bond Method : 6.74E-009 atm-m3/mole (6.83E-004 Pa-m3/mole)

Group Method: Incomplete

For Henry LC Comparison Purposes:

User-Entered Henry LC: not entered

Henrys LC [via VP/WSol estimate using User-Entered or Estimated values]:

HLC: 7.879E-009 atm-m3/mole (7.983E-004 Pa-m3/mole)

VP: 0.000989 mm Hg (source: MPBPVP)

WS: 2.51E+004 mg/L (source: WSKOWWIN)

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

Log Kow used: 1.23 (exp database)

Log Kaw used: -6.560 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 7.790

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 0.9651

Biowin2 (Non-Linear Model) : 0.9971

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 3.0595 (weeks )

Biowin4 (Primary Survey Model) : 3.8969 (days )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 0.7007

Biowin6 (MITI Non-Linear Model): 0.8275

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): 0.6274

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): 0.231 Pa (0.00173 mm Hg)

Log Koa (Koawin est ): 7.790

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

Mackay model : 1.3E-005

Octanol/air (Koa) model: 1.51E-005

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 0.00047

Mackay model : 0.00104

Octanol/air (Koa) model: 0.00121

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

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 34.5538 E-12 cm3/molecule-sec

Half-Life = 0.310 Days (12-hr day; 1.5E6 OH/cm3)

Half-Life = 3.715 Hrs

Ozone Reaction:

No Ozone Reaction Estimation

Reaction With Nitrate Radicals May Be Important!

Fraction sorbed to airborne particulates (phi):

0.000754 (Junge-Pankow, Mackay avg)

0.00121 (Koa method)

Note: the sorbed fraction may be resistant to atmospheric oxidation

Soil Adsorption Coefficient (KOCWIN v2.00):

Koc : 80.79 L/kg (MCI method)

Log Koc: 1.907 (MCI method)

Koc : 50.9 L/kg (Kow method)

Log Koc: 1.707 (Kow method)

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

Total Kb for pH > 8 at 25 deg C : 1.898E+000 L/mol-sec

Kb Half-Life at pH 8: 4.226 days

Kb Half-Life at pH 7: 42.255 days

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

Bioaccumulation Estimates (BCFBAF v3.01):

Log BCF from regression-based method = 0.479 (BCF = 3.01 L/kg wet-wt)

Log Biotransformation Half-life (HL) = -1.8996 days (HL = 0.0126 days)

Log BCF Arnot-Gobas method (upper trophic) = 0.158 (BCF = 1.44)

Log BAF Arnot-Gobas method (upper trophic) = 0.158 (BAF = 1.44)

log Kow used: 1.23 (expkow database)

Volatilization from Water:

Henry LC: 6.74E-009 atm-m3/mole (estimated by Bond SAR Method)

Half-Life from Model River: 1.072E+005 hours (4465 days)

Half-Life from Model Lake : 1.169E+006 hours (4.871E+004 days)

Removal In Wastewater Treatment:

Total removal: 1.91 percent

Total biodegradation: 0.09 percent

Total sludge adsorption: 1.82 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 0.106 7.43 1000

Water 21.3 360 1000

Soil 78.5 720 1000

Sediment 0.109 3.24e+003 0

Persistence Time: 672 hr

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