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CAS Num: 008000-68-8

SMILES : COc1c2c(OCO2)c(OC)c(CC=C)c1

CHEM : Oils, parsley

MOL FOR: C12 H14 O4

MOL WT : 222.24

------------------------------ 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) = 3.61

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

Boiling Pt (deg C): 310.92 (Adapted Stein & Brown method)

Melting Pt (deg C): 94.04 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 0.00245 (Modified Grain method)

VP (Pa, 25 deg C) : 0.326 (Modified Grain method)

MP (exp database): 29.5 deg C

BP (exp database): 294 deg C

Subcooled liquid VP: 0.00268 mm Hg (25 deg C, Mod-Grain method)

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

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

Water Solubility at 25 deg C (mg/L): 27.68

log Kow used: 3.61 (estimated)

no-melting pt equation used

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 1.79 mg/L

ECOSAR Class Program (ECOSAR v1.00):

Class(es) found:


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

Bond Method : 3.18E-008 atm-m3/mole (3.22E-003 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: 2.588E-005 atm-m3/mole (2.623E+000 Pa-m3/mole)

VP: 0.00245 mm Hg (source: MPBPVP)

WS: 27.7 mg/L (source: WSKOWWIN)

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

Log Kow used: 3.61 (KowWin est)

Log Kaw used: -5.886 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 9.496

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 1.2241

Biowin2 (Non-Linear Model) : 0.9999

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 2.4007 (weeks-months)

Biowin4 (Primary Survey Model) : 3.7670 (days )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 0.8235

Biowin6 (MITI Non-Linear Model): 0.8528

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): 0.8312

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): 0.357 Pa (0.00268 mm Hg)

Log Koa (Koawin est ): 9.496

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

Mackay model : 8.4E-006

Octanol/air (Koa) model: 0.000769

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 0.000303

Mackay model : 0.000671

Octanol/air (Koa) model: 0.058

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

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 231.0810 E-12 cm3/molecule-sec

Half-Life = 0.046 Days (12-hr day; 1.5E6 OH/cm3)

Half-Life = 0.555 Hrs

Ozone Reaction:

OVERALL Ozone Rate Constant = 1.200000 E-17 cm3/molecule-sec

Half-Life = 0.955 Days (at 7E11 mol/cm3)

Half-Life = 22.920 Hrs

Fraction sorbed to airborne particulates (phi):

0.000487 (Junge-Pankow, Mackay avg)

0.058 (Koa method)

Note: the sorbed fraction may be resistant to atmospheric oxidation

Soil Adsorption Coefficient (KOCWIN v2.00):

Koc : 2062 L/kg (MCI method)

Log Koc: 3.314 (MCI method)

Koc : 1081 L/kg (Kow method)

Log Koc: 3.034 (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 = 2.049 (BCF = 111.9 L/kg wet-wt)

Log Biotransformation Half-life (HL) = -0.2144 days (HL = 0.6104 days)

Log BCF Arnot-Gobas method (upper trophic) = 2.206 (BCF = 160.8)

Log BAF Arnot-Gobas method (upper trophic) = 2.206 (BAF = 160.8)

log Kow used: 3.61 (estimated)

Volatilization from Water:

Henry LC: 3.18E-008 atm-m3/mole (estimated by Bond SAR Method)

Half-Life from Model River: 2.745E+004 hours (1144 days)

Half-Life from Model Lake : 2.996E+005 hours (1.248E+004 days)

Removal In Wastewater Treatment:

Total removal: 15.79 percent

Total biodegradation: 0.21 percent

Total sludge adsorption: 15.58 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 0.039 1.06 1000

Water 16.7 900 1000

Soil 81.4 1.8e+003 1000

Sediment 1.95 8.1e+003 0

Persistence Time: 1.15e+003 hr

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