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CAS Number: 642-71-7

SMILES : COc1cc(O)cc(OC)c1OC

CHEM :

MOL FOR: C9 H12 O4

MOL WT : 184.19

------------------------------ 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) = 1.02

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

Boiling Pt (deg C): 282.95 (Adapted Stein & Brown method)

Melting Pt (deg C): 75.64 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 0.000575 (Modified Grain method)

VP (Pa, 25 deg C) : 0.0767 (Modified Grain method)

Subcooled liquid VP: 0.00174 mm Hg (25 deg C, Mod-Grain method)

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

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

Water Solubility at 25 deg C (mg/L): 2.667e+004

log Kow used: 1.02 (estimated)

no-melting pt equation used

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 9350.7 mg/L

ECOSAR Class Program (ECOSAR v1.11):

Class(es) found:

Phenols

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

Bond Method : 1.16E-010 atm-m3/mole (1.18E-005 Pa-m3/mole)

Group Method: 3.54E-007 atm-m3/mole (3.58E-002 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: 5.225E-009 atm-m3/mole (5.294E-004 Pa-m3/mole)

VP: 0.000575 mm Hg (source: MPBPVP)

WS: 2.67E+004 mg/L (source: WSKOWWIN)

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

Log Kow used: 1.02 (KowWin est)

Log Kaw used: -8.324 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 9.344

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 1.1714

Biowin2 (Non-Linear Model) : 0.9997

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 2.6741 (weeks-months)

Biowin4 (Primary Survey Model) : 3.8530 (days )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 0.8318

Biowin6 (MITI Non-Linear Model): 0.8769

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): 1.0213

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): 0.232 Pa (0.00174 mm Hg)

Log Koa (Koawin est ): 9.344

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

Mackay model : 1.29E-005

Octanol/air (Koa) model: 0.000542

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 0.000467

Mackay model : 0.00103

Octanol/air (Koa) model: 0.0416

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

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 202.6288 E-12 cm3/molecule-sec

Half-Life = 0.053 Days (12-hr day; 1.5E6 OH/cm3)

Half-Life = 0.633 Hrs

Ozone Reaction:

No Ozone Reaction Estimation

Reaction With Nitrate Radicals May Be Important!

Fraction sorbed to airborne particulates (phi):

0.00075 (Junge-Pankow, Mackay avg)

0.0416 (Koa method)

Note: the sorbed fraction may be resistant to atmospheric oxidation

Soil Adsorption Coefficient (KOCWIN v2.00):

Koc : 245 L/kg (MCI method)

Log Koc: 2.389 (MCI method)

Koc : 58.61 L/kg (Kow method)

Log Koc: 1.768 (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 = 0.343 (BCF = 2.2 L/kg wet-wt)

Log Biotransformation Half-life (HL) = -1.5353 days (HL = 0.02915 days)

Log BCF Arnot-Gobas method (upper trophic) = 0.168 (BCF = 1.473)

Log BAF Arnot-Gobas method (upper trophic) = 0.168 (BAF = 1.473)

log Kow used: 1.02 (estimated)

Volatilization from Water:

Henry LC: 3.54E-007 atm-m3/mole (estimated by Group SAR Method)

Half-Life from Model River: 2246 hours (93.58 days)

Half-Life from Model Lake : 2.462E+004 hours (1026 days)

Removal In Wastewater Treatment:

Total removal: 1.91 percent

Total biodegradation: 0.09 percent

Total sludge adsorption: 1.80 percent

Total to Air: 0.02 percent

(using 10000 hr Bio P,A,S)

Level III Fugacity Model:

Mass Amount Half-Life Emissions

(percent) (hr) (kg/hr)

Air 0.0608 1.27 1000

Water 20.8 900 1000

Soil 78.8 1.8e+003 1000

Sediment 0.293 8.1e+003 0

Persistence Time: 989 hr

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