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CAS Number: 933-99-3

SMILES : Oc1c(cccc1O)CC

CHEM : 3-ETHYL-1,2-BENZENDIOL

MOL FOR: C8 H10 O2

MOL WT : 138.17

------------------------------ EPI SUMMARY (v4.00) --------------------------

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 v1.67 estimate) = 2.07

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

Boiling Pt (deg C): 264.91 (Adapted Stein & Brown method)

Melting Pt (deg C): 69.92 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 0.000793 (Modified Grain method)

VP (Pa, 25 deg C) : 0.106 (Modified Grain method)

Subcooled liquid VP: 0.0021 mm Hg (25 deg C, Mod-Grain method)

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

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

Water Solubility at 25 deg C (mg/L): 5520

log Kow used: 2.07 (estimated)

no-melting pt equation used

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 33697 mg/L

ECOSAR Class Program (ECOSAR v1.00):

Class(es) found:

Phenols, Poly

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

Bond Method : 8.55E-011 atm-m3/mole (8.66E-006 Pa-m3/mole)

Group Method: 1.34E-010 atm-m3/mole (1.36E-005 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: 2.612E-008 atm-m3/mole (2.646E-003 Pa-m3/mole)

VP: 0.000793 mm Hg (source: MPBPVP)

WS: 5.52E+003 mg/L (source: WSKOWWIN)

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

Log Kow used: 2.07 (KowWin est)

Log Kaw used: -8.456 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 10.526

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 0.9681

Biowin2 (Non-Linear Model) : 0.9690

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 2.9317 (weeks )

Biowin4 (Primary Survey Model) : 3.6592 (days-weeks )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 0.3989

Biowin6 (MITI Non-Linear Model): 0.4425

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): 0.5099

Ready Biodegradability Prediction: NO

Hydrocarbon Biodegradation (BioHCwin v1.01):

Structure incompatible with current estimation method!

Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:

Vapor pressure (liquid/subcooled): 0.28 Pa (0.0021 mm Hg)

Log Koa (Koawin est ): 10.526

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

Mackay model : 1.07E-005

Octanol/air (Koa) model: 0.00824

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 0.000387

Mackay model : 0.000856

Octanol/air (Koa) model: 0.397

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

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 58.3925 E-12 cm3/molecule-sec

Half-Life = 0.183 Days (12-hr day; 1.5E6 OH/cm3)

Half-Life = 2.198 Hrs

Ozone Reaction:

No Ozone Reaction Estimation

Reaction With Nitrate Radicals May Be Important!

Fraction sorbed to airborne particulates (phi):

0.000622 (Junge-Pankow, Mackay avg)

0.397 (Koa method)

Note: the sorbed fraction may be resistant to atmospheric oxidation

Soil Adsorption Coefficient (KOCWIN v2.00):

Koc : 766.4 L/kg (MCI method)

Log Koc: 2.884 (MCI method)

Koc : 253.4 L/kg (Kow method)

Log Koc: 2.404 (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 = 1.033 (BCF = 10.8 L/kg wet-wt)

Log Biotransformation Half-life (HL) = -1.7423 days (HL = 0.0181 days)

Log BCF Arnot-Gobas method (upper trophic) = 0.606 (BCF = 4.037)

Log BAF Arnot-Gobas method (upper trophic) = 0.606 (BAF = 4.037)

log Kow used: 2.07 (estimated)

Volatilization from Water:

Henry LC: 1.34E-010 atm-m3/mole (estimated by Group SAR Method)

Half-Life from Model River: 5.136E+006 hours (2.14E+005 days)

Half-Life from Model Lake : 5.603E+007 hours (2.335E+006 days)

Removal In Wastewater Treatment:

Total removal: 2.31 percent

Total biodegradation: 0.10 percent

Total sludge adsorption: 2.22 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 0.00233 4.4 1000

Water 16.5 360 1000

Soil 83.1 720 1000

Sediment 0.463 3.24e+003 0

Persistence Time: 778 hr

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