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CAS Num: 005932-68-3

SMILES : Oc(ccc1C=CC)c(c1)OC


MOL FOR: C10 H12 O2

MOL WT : 164.21

------------------------------ 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) = 2.65

Log Kow (Exper. database match) = 3.04

Exper. Ref: GRIFFIN,S ET AL. (1999)

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

Boiling Pt (deg C): 270.60 (Adapted Stein & Brown method)

Melting Pt (deg C): 61.93 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 0.00381 (Modified Grain method)

VP (Pa, 25 deg C) : 0.508 (Modified Grain method)

MP (exp database): 33.5 deg C

BP (exp database): 266 deg C

VP (exp database): 1.20E-02 mm Hg (1.60E+000 Pa) at 25 deg C

Subcooled liquid VP: 0.0146 mm Hg (25 deg C, exp database VP )

: 1.94 Pa (25 deg C, exp database VP )

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

Water Solubility at 25 deg C (mg/L): 165.9

log Kow used: 3.04 (expkow database)

no-melting pt equation used

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 2095 mg/L

ECOSAR Class Program (ECOSAR v1.00):

Class(es) found:


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

Bond Method : 2.67E-008 atm-m3/mole (2.70E-003 Pa-m3/mole)

Group Method: 2.74E-007 atm-m3/mole (2.78E-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: 4.962E-006 atm-m3/mole (5.028E-001 Pa-m3/mole)

VP: 0.00381 mm Hg (source: MPBPVP)

WS: 166 mg/L (source: WSKOWWIN)

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

Log Kow used: 3.04 (exp database)

Log Kaw used: -5.962 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 9.002

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 0.9171

Biowin2 (Non-Linear Model) : 0.9788

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 2.8346 (weeks )

Biowin4 (Primary Survey Model) : 3.7276 (days-weeks )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 0.5209

Biowin6 (MITI Non-Linear Model): 0.5132

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): 0.5023

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): 1.95 Pa (0.0146 mm Hg)

Log Koa (Koawin est ): 9.002

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

Mackay model : 1.54E-006

Octanol/air (Koa) model: 0.000247

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 5.57E-005

Mackay model : 0.000123

Octanol/air (Koa) model: 0.0193

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

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 84.6088 E-12 cm3/molecule-sec [Cis-isomer]

OVERALL OH Rate Constant = 92.2088 E-12 cm3/molecule-sec [Trans-isomer]

Half-Life = 1.517 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]

Half-Life = 1.392 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]

Ozone Reaction:

OVERALL Ozone Rate Constant = 6.825000 E-17 cm3/molecule-sec [Cis-]

OVERALL Ozone Rate Constant = 13.650000 E-17 cm3/molecule-sec [Trans-]

Half-Life = 4.030 Hrs (at 7E11 mol/cm3) [Cis-isomer]

Half-Life = 2.015 Hrs (at 7E11 mol/cm3) [Trans-isomer]

Reaction With Nitrate Radicals May Be Important!

Fraction sorbed to airborne particulates (phi):

8.95E-005 (Junge-Pankow, Mackay avg)

0.0193 (Koa method)

Note: the sorbed fraction may be resistant to atmospheric oxidation

Soil Adsorption Coefficient (KOCWIN v2.00):

Koc : 682.8 L/kg (MCI method)

Log Koc: 2.834 (MCI method)

Koc : 675.1 L/kg (Kow method)

Log Koc: 2.829 (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 = 1.673 (BCF = 47.08 L/kg wet-wt)

Log Biotransformation Half-life (HL) = -0.5066 days (HL = 0.3114 days)

Log BCF Arnot-Gobas method (upper trophic) = 1.783 (BCF = 60.6)

Log BAF Arnot-Gobas method (upper trophic) = 1.783 (BAF = 60.6)

log Kow used: 3.04 (expkow database)

Volatilization from Water:

Henry LC: 2.74E-007 atm-m3/mole (estimated by Group SAR Method)

Half-Life from Model River: 2739 hours (114.1 days)

Half-Life from Model Lake : 2.999E+004 hours (1250 days)

Removal In Wastewater Treatment:

Total removal: 6.06 percent

Total biodegradation: 0.13 percent

Total sludge adsorption: 5.92 percent

Total to Air: 0.01 percent

(using 10000 hr Bio P,A,S)

Level III Fugacity Model:

Mass Amount Half-Life Emissions

(percent) (hr) (kg/hr)

Air 0.17 1.73 1000

Water 24.8 360 1000

Soil 74.4 720 1000

Sediment 0.633 3.24e+003 0

Persistence Time: 467 hr

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