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CAS Num: 073049-53-3

SMILES : O=C2OC(CCCC)c1ccccc12

CHEM : Oils, celery leaf

MOL FOR: C12 H14 O2

MOL WT : 190.24

------------------------------ 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) = 2.61

Log Kow (Exper. database match) = 2.80

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

Log Kow (Exper. database match) = 2.80

Exper. Ref: POMONA (1987)

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

Boiling Pt (deg C): 325.86 (Adapted Stein & Brown method)

Melting Pt (deg C): 67.35 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 0.000196 (Modified Grain method)

VP (Pa, 25 deg C) : 0.0261 (Modified Grain method)

Subcooled liquid VP: 0.000489 mm Hg (25 deg C, Mod-Grain method)

: 0.0652 Pa (25 deg C, Mod-Grain method)

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

Water Solubility at 25 deg C (mg/L): 199.1

log Kow used: 2.80 (expkow database)

no-melting pt equation used

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 22.126 mg/L

ECOSAR Class Program (ECOSAR v1.00):

Class(es) found:


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

Bond Method : 3.95E-005 atm-m3/mole (4.00E+000 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: 2.464E-007 atm-m3/mole (2.497E-002 Pa-m3/mole)

VP: 0.000196 mm Hg (source: MPBPVP)

WS: 199 mg/L (source: WSKOWWIN)

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

Log Kow used: 2.80 (exp database)

Log Kaw used: -2.792 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 5.592

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 0.9396

Biowin2 (Non-Linear Model) : 0.9980

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 3.2173 (weeks )

Biowin4 (Primary Survey Model) : 4.0713 (days )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 0.6617

Biowin6 (MITI Non-Linear Model): 0.8221

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): 0.3400

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): 0.0652 Pa (0.000489 mm Hg)

Log Koa (Koawin est ): 5.592

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

Mackay model : 4.6E-005

Octanol/air (Koa) model: 9.59E-008

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 0.00166

Mackay model : 0.00367

Octanol/air (Koa) model: 7.68E-006

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

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 10.8026 E-12 cm3/molecule-sec

Half-Life = 0.990 Days (12-hr day; 1.5E6 OH/cm3)

Half-Life = 11.882 Hrs

Ozone Reaction:

No Ozone Reaction Estimation

Fraction sorbed to airborne particulates (phi):

0.00266 (Junge-Pankow, Mackay avg)

7.68E-006 (Koa method)

Note: the sorbed fraction may be resistant to atmospheric oxidation

Soil Adsorption Coefficient (KOCWIN v2.00):

Koc : 726.2 L/kg (MCI method)

Log Koc: 2.861 (MCI method)

Koc : 256 L/kg (Kow method)

Log Koc: 2.408 (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 = 1.514 (BCF = 32.69 L/kg wet-wt)

Log Biotransformation Half-life (HL) = -0.9007 days (HL = 0.1257 days)

Log BCF Arnot-Gobas method (upper trophic) = 1.453 (BCF = 28.38)

Log BAF Arnot-Gobas method (upper trophic) = 1.453 (BAF = 28.38)

log Kow used: 2.80 (expkow database)

Volatilization from Water:

Henry LC: 3.95E-005 atm-m3/mole (estimated by Bond SAR Method)

Half-Life from Model River: 21.85 hours

Half-Life from Model Lake : 354 hours (14.75 days)

Removal In Wastewater Treatment:

Total removal: 6.29 percent

Total biodegradation: 0.11 percent

Total sludge adsorption: 4.14 percent

Total to Air: 2.04 percent

(using 10000 hr Bio P,A,S)

Level III Fugacity Model:

Mass Amount Half-Life Emissions

(percent) (hr) (kg/hr)

Air 2.07 23.8 1000

Water 22.9 360 1000

Soil 74.4 720 1000

Sediment 0.616 3.24e+003 0

Persistence Time: 455 hr

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