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CAS Number: 36747-83-8

SMILES : O=CC=CCC(C)C

CHEM :

MOL FOR: C7 H12 O1

MOL WT : 112.17

------------------------------ EPI SUMMARY (v4.10) --------------------------

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) = 2.00

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

Boiling Pt (deg C): 148.04 (Adapted Stein & Brown method)

Melting Pt (deg C): -54.91 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 4.39 (Mean VP of Antoine & Grain methods)

VP (Pa, 25 deg C) : 586 (Mean VP of Antoine & Grain methods)

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

Water Solubility at 25 deg C (mg/L): 2091

log Kow used: 2.00 (estimated)

no-melting pt equation used

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 9292 mg/L

ECOSAR Class Program (ECOSAR v1.00):

Class(es) found:

Vinyl/Allyl Aldehydes

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

Bond Method : 1.31E-004 atm-m3/mole (1.33E+001 Pa-m3/mole)

Group Method: 7.73E-005 atm-m3/mole (7.84E+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: 3.099E-004 atm-m3/mole (3.140E+001 Pa-m3/mole)

VP: 4.39 mm Hg (source: MPBPVP)

WS: 2.09E+003 mg/L (source: WSKOWWIN)

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

Log Kow used: 2.00 (KowWin est)

Log Kaw used: -2.271 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 4.271

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 0.9788

Biowin2 (Non-Linear Model) : 0.9998

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 2.9736 (weeks )

Biowin4 (Primary Survey Model) : 3.8825 (days )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 0.8018

Biowin6 (MITI Non-Linear Model): 0.9210

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): 0.5126

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): 536 Pa (4.02 mm Hg)

Log Koa (Koawin est ): 4.271

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

Mackay model : 5.6E-009

Octanol/air (Koa) model: 4.58E-009

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 2.02E-007

Mackay model : 4.48E-007

Octanol/air (Koa) model: 3.67E-007

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

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 39.9236 E-12 cm3/molecule-sec [Cis-isomer]

OVERALL OH Rate Constant = 42.5076 E-12 cm3/molecule-sec [Trans-isomer]

Half-Life = 3.215 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]

Half-Life = 3.020 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]

Ozone Reaction:

OVERALL Ozone Rate Constant = 0.091000 E-17 cm3/molecule-sec [Cis-]

OVERALL Ozone Rate Constant = 0.182000 E-17 cm3/molecule-sec [Trans-]

Half-Life = 12.593 Days (at 7E11 mol/cm3) [Cis-isomer]

Half-Life = 6.297 Days (at 7E11 mol/cm3) [Trans-isomer]

Fraction sorbed to airborne particulates (phi):

3.25E-007 (Junge-Pankow, Mackay avg)

3.67E-007 (Koa method)

Note: the sorbed fraction may be resistant to atmospheric oxidation

Soil Adsorption Coefficient (KOCWIN v2.00):

Koc : 9.13 L/kg (MCI method)

Log Koc: 0.960 (MCI method)

Koc : 63.4 L/kg (Kow method)

Log Koc: 1.802 (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 = 0.987 (BCF = 9.712 L/kg wet-wt)

Log Biotransformation Half-life (HL) = -0.4423 days (HL = 0.3611 days)

Log BCF Arnot-Gobas method (upper trophic) = 1.013 (BCF = 10.31)

Log BAF Arnot-Gobas method (upper trophic) = 1.013 (BAF = 10.31)

log Kow used: 2.00 (estimated)

Volatilization from Water:

Henry LC: 7.73E-005 atm-m3/mole (estimated by Group SAR Method)

Half-Life from Model River: 9.103 hours

Half-Life from Model Lake : 188.1 hours (7.838 days)

Removal In Wastewater Treatment:

Total removal: 6.05 percent

Total biodegradation: 0.09 percent

Total sludge adsorption: 2.08 percent

Total to Air: 3.87 percent

(using 10000 hr Bio P,A,S)

Level III Fugacity Model:

Mass Amount Half-Life Emissions

(percent) (hr) (kg/hr)

Air 1.54 6.3 1000

Water 42.1 360 1000

Soil 56.3 720 1000

Sediment 0.0932 3.24e+003 0

Persistence Time: 276 hr

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