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CAS Number: 66873-37-8

SMILES : CC1CCC2=C(CC3C(CC12)C(=C)C(=O)O3)C

CHEM :

MOL FOR: C15 H20 O2

MOL WT : 232.33

------------------------------ 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) = 3.37

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

Boiling Pt (deg C): 348.76 (Adapted Stein & Brown method)

Melting Pt (deg C): 99.99 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 2.63E-005 (Modified Grain method)

VP (Pa, 25 deg C) : 0.00351 (Modified Grain method)

Subcooled liquid VP: 0.000141 mm Hg (25 deg C, Mod-Grain method)

: 0.0188 Pa (25 deg C, Mod-Grain method)

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

Water Solubility at 25 deg C (mg/L): 39.29

log Kow used: 3.37 (estimated)

no-melting pt equation used

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 3.4547 mg/L

ECOSAR Class Program (ECOSAR v1.11):

Class(es) found:

Acrylates

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

Bond Method : 2.59E-004 atm-m3/mole (2.62E+001 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: 2.046E-007 atm-m3/mole (2.073E-002 Pa-m3/mole)

VP: 2.63E-005 mm Hg (source: MPBPVP)

WS: 39.3 mg/L (source: WSKOWWIN)

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

Log Kow used: 3.37 (KowWin est)

Log Kaw used: -1.975 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 5.345

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 0.8111

Biowin2 (Non-Linear Model) : 0.9779

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 2.8260 (weeks )

Biowin4 (Primary Survey Model) : 3.7415 (days-weeks )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 0.5066

Biowin6 (MITI Non-Linear Model): 0.2295

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): 0.3795

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): 0.0188 Pa (0.000141 mm Hg)

Log Koa (Koawin est ): 5.345

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

Mackay model : 0.00016

Octanol/air (Koa) model: 5.43E-008

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 0.00573

Mackay model : 0.0126

Octanol/air (Koa) model: 4.35E-006

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

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 141.1355 E-12 cm3/molecule-sec

Half-Life = 0.076 Days (12-hr day; 1.5E6 OH/cm3)

Half-Life = 0.909 Hrs

Ozone Reaction:

OVERALL Ozone Rate Constant = 121.137497 E-17 cm3/molecule-sec

Half-Life = 0.009 Days (at 7E11 mol/cm3)

Half-Life = 13.623 Min

Fraction sorbed to airborne particulates (phi):

0.00917 (Junge-Pankow, Mackay avg)

4.35E-006 (Koa method)

Note: the sorbed fraction may be resistant to atmospheric oxidation

Soil Adsorption Coefficient (KOCWIN v2.00):

Koc : 3255 L/kg (MCI method)

Log Koc: 3.513 (MCI method)

Koc : 529.1 L/kg (Kow method)

Log Koc: 2.724 (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 = 1.889 (BCF = 77.52 L/kg wet-wt)

Log Biotransformation Half-life (HL) = -0.0871 days (HL = 0.8182 days)

Log BCF Arnot-Gobas method (upper trophic) = 2.157 (BCF = 143.4)

Log BAF Arnot-Gobas method (upper trophic) = 2.157 (BAF = 143.4)

log Kow used: 3.37 (estimated)

Volatilization from Water:

Henry LC: 0.000259 atm-m3/mole (estimated by Bond SAR Method)

Half-Life from Model River: 5.001 hours

Half-Life from Model Lake : 182.4 hours (7.598 days)

Removal In Wastewater Treatment:

Total removal: 19.72 percent

Total biodegradation: 0.15 percent

Total sludge adsorption: 9.69 percent

Total to Air: 9.88 percent

(using 10000 hr Bio P,A,S)

Level III Fugacity Model:

Mass Amount Half-Life Emissions

(percent) (hr) (kg/hr)

Air 0.0298 0.202 1000

Water 18.5 360 1000

Soil 79.6 720 1000

Sediment 1.9 3.24e+003 0

Persistence Time: 428 hr

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