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CAS Number: 10597-60-1

SMILES : Oc(ccc1CCO)c(O)c1

CHEM : 1,2-BENZENEDIOL, 4-(2-HYDROXYETHYL)-

MOL FOR: C8 H10 O3

MOL WT : 154.17

------------------------------ EPI SUMMARY (v4.11) --------------------------

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) = 0.61

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

Boiling Pt (deg C): 321.13 (Adapted Stein & Brown method)

Melting Pt (deg C): 109.74 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 5.07E-006 (Modified Grain method)

VP (Pa, 25 deg C) : 0.000676 (Modified Grain method)

Subcooled liquid VP: 3.45E-005 mm Hg (25 deg C, Mod-Grain method)

: 0.0046 Pa (25 deg C, Mod-Grain method)

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

Water Solubility at 25 deg C (mg/L): 2.716e+005

log Kow used: 0.61 (estimated)

no-melting pt equation used

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 1e+006 mg/L

ECOSAR Class Program (ECOSAR v1.11):

Class(es) found:

Phenols, Poly

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

Bond Method : 3.12E-015 atm-m3/mole (3.17E-010 Pa-m3/mole)

Group Method: 1.54E-015 atm-m3/mole (1.56E-010 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: 3.787E-012 atm-m3/mole (3.837E-007 Pa-m3/mole)

VP: 5.07E-006 mm Hg (source: MPBPVP)

WS: 2.72E+005 mg/L (source: WSKOWWIN)

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

Log Kow used: 0.61 (KowWin est)

Log Kaw used: -12.894 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 13.504

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 1.1192

Biowin2 (Non-Linear Model) : 0.9870

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 3.0564 (weeks )

Biowin4 (Primary Survey Model) : 3.7656 (days )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 0.5615

Biowin6 (MITI Non-Linear Model): 0.6729

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): 0.7482

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): 0.0046 Pa (3.45E-005 mm Hg)

Log Koa (Koawin est ): 13.504

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

Mackay model : 0.000652

Octanol/air (Koa) model: 7.83

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 0.023

Mackay model : 0.0496

Octanol/air (Koa) model: 0.998

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

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 62.6009 E-12 cm3/molecule-sec

Half-Life = 0.171 Days (12-hr day; 1.5E6 OH/cm3)

Half-Life = 2.050 Hrs

Ozone Reaction:

No Ozone Reaction Estimation

Reaction With Nitrate Radicals May Be Important!

Fraction sorbed to airborne particulates (phi):

0.0363 (Junge-Pankow, Mackay avg)

0.998 (Koa method)

Note: the sorbed fraction may be resistant to atmospheric oxidation

Soil Adsorption Coefficient (KOCWIN v2.00):

Koc : 65.83 L/kg (MCI method)

Log Koc: 1.818 (MCI method)

Koc : 15.3 L/kg (Kow method)

Log Koc: 1.185 (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 v3.01):

Log BCF from regression-based method = 0.500 (BCF = 3.162 L/kg wet-wt)

Log Biotransformation Half-life (HL) = -2.5160 days (HL = 0.003048 days)

Log BCF Arnot-Gobas method (upper trophic) = -0.014 (BCF = 0.9689)

Log BAF Arnot-Gobas method (upper trophic) = -0.014 (BAF = 0.9689)

log Kow used: 0.61 (estimated)

Volatilization from Water:

Henry LC: 1.54E-015 atm-m3/mole (estimated by Group SAR Method)

Half-Life from Model River: 4.721E+011 hours (1.967E+010 days)

Half-Life from Model Lake : 5.15E+012 hours (2.146E+011 days)

Removal In Wastewater Treatment:

Total removal: 1.86 percent

Total biodegradation: 0.09 percent

Total sludge adsorption: 1.77 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 2.95e-008 4.1 1000

Water 20.8 360 1000

Soil 79.1 720 1000

Sediment 0.0938 3.24e+003 0

Persistence Time: 730 hr

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