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CAS Number: 3569-36-6

SMILES : CC1=C(C(=O)CC1)CC=C

CHEM :

MOL FOR: C9 H12 O1

MOL WT : 136.20

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

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

Boiling Pt (deg C): 212.51 (Adapted Stein & Brown method)

Melting Pt (deg C): 17.93 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 0.284 (Mean VP of Antoine & Grain methods)

VP (Pa, 25 deg C) : 37.9 (Mean VP of Antoine & Grain methods)

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

Water Solubility at 25 deg C (mg/L): 474.9

log Kow used: 2.65 (estimated)

no-melting pt equation used

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 251.81 mg/L

ECOSAR Class Program (ECOSAR v1.11):

Class(es) found:

Vinyl/Allyl Ketones

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

Bond Method : 5.82E-005 atm-m3/mole (5.90E+000 Pa-m3/mole)

Group Method: 1.31E-005 atm-m3/mole (1.33E+000 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: 1.072E-004 atm-m3/mole (1.086E+001 Pa-m3/mole)

VP: 0.284 mm Hg (source: MPBPVP)

WS: 475 mg/L (source: WSKOWWIN)

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

Log Kow used: 2.65 (KowWin est)

Log Kaw used: -2.624 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 5.274

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 0.6895

Biowin2 (Non-Linear Model) : 0.6506

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 2.8757 (weeks )

Biowin4 (Primary Survey Model) : 3.6290 (days-weeks )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 0.5325

Biowin6 (MITI Non-Linear Model): 0.6070

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): -0.0700

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): 35.1 Pa (0.263 mm Hg)

Log Koa (Koawin est ): 5.274

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

Mackay model : 8.56E-008

Octanol/air (Koa) model: 4.61E-008

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 3.09E-006

Mackay model : 6.84E-006

Octanol/air (Koa) model: 3.69E-006

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

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 129.2527 E-12 cm3/molecule-sec

Half-Life = 0.083 Days (12-hr day; 1.5E6 OH/cm3)

Half-Life = 0.993 Hrs

Ozone Reaction:

OVERALL Ozone Rate Constant = 49.259373 E-17 cm3/molecule-sec

Half-Life = 0.023 Days (at 7E11 mol/cm3)

Half-Life = 33.501 Min

Fraction sorbed to airborne particulates (phi):

4.97E-006 (Junge-Pankow, Mackay avg)

3.69E-006 (Koa method)

Note: the sorbed fraction may be resistant to atmospheric oxidation

Soil Adsorption Coefficient (KOCWIN v2.00):

Koc : 88.84 L/kg (MCI method)

Log Koc: 1.949 (MCI method)

Koc : 385.9 L/kg (Kow method)

Log Koc: 2.586 (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 = 1.415 (BCF = 25.98 L/kg wet-wt)

Log Biotransformation Half-life (HL) = -0.4940 days (HL = 0.3207 days)

Log BCF Arnot-Gobas method (upper trophic) = 1.535 (BCF = 34.29)

Log BAF Arnot-Gobas method (upper trophic) = 1.535 (BAF = 34.29)

log Kow used: 2.65 (estimated)

Volatilization from Water:

Henry LC: 1.31E-005 atm-m3/mole (estimated by Group SAR Method)

Half-Life from Model River: 53.35 hours (2.223 days)

Half-Life from Model Lake : 679.9 hours (28.33 days)

Removal In Wastewater Treatment:

Total removal: 4.30 percent

Total biodegradation: 0.11 percent

Total sludge adsorption: 3.48 percent

Total to Air: 0.71 percent

(using 10000 hr Bio P,A,S)

Level III Fugacity Model:

Mass Amount Half-Life Emissions

(percent) (hr) (kg/hr)

Air 0.0536 0.436 1000

Water 28.3 360 1000

Soil 71.5 720 1000

Sediment 0.154 3.24e+003 0

Persistence Time: 421 hr

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