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CAS Number: 37677-14-8

SMILES : O=CC(CCC(=C1)CCC=C(C)C)C1

CHEM : 3-Cyclohexene-1-carboxaldehyde, 4-(4-methyl-3-pentenyl)-

MOL FOR: C13 H20 O1

MOL WT : 192.30

------------------------------ EPI SUMMARY (v4.00) --------------------------

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 v1.67 estimate) = 4.73

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

Boiling Pt (deg C): 278.05 (Adapted Stein & Brown method)

Melting Pt (deg C): 27.71 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 0.00587 (Modified Grain method)

VP (Pa, 25 deg C) : 0.783 (Modified Grain method)

Subcooled liquid VP: 0.00621 mm Hg (25 deg C, Mod-Grain method)

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

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

Water Solubility at 25 deg C (mg/L): 4.348

log Kow used: 4.73 (estimated)

no-melting pt equation used

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 87.796 mg/L

ECOSAR Class Program (ECOSAR v1.00):

Class(es) found:

Aldehydes (Mono)

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

Bond Method : 7.28E-004 atm-m3/mole (7.37E+001 Pa-m3/mole)

Group Method: 3.62E-005 atm-m3/mole (3.67E+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: 3.416E-004 atm-m3/mole (3.461E+001 Pa-m3/mole)

VP: 0.00587 mm Hg (source: MPBPVP)

WS: 4.35 mg/L (source: WSKOWWIN)

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

Log Kow used: 4.73 (KowWin est)

Log Kaw used: -1.526 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 6.256

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 0.9406

Biowin2 (Non-Linear Model) : 0.9994

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 2.7965 (weeks )

Biowin4 (Primary Survey Model) : 3.7669 (days )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 0.7351

Biowin6 (MITI Non-Linear Model): 0.7778

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): 0.3838

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): 0.828 Pa (0.00621 mm Hg)

Log Koa (Koawin est ): 6.256

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

Mackay model : 3.62E-006

Octanol/air (Koa) model: 4.43E-007

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 0.000131

Mackay model : 0.00029

Octanol/air (Koa) model: 3.54E-005

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

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 208.6027 E-12 cm3/molecule-sec

Half-Life = 0.051 Days (12-hr day; 1.5E6 OH/cm3)

Half-Life = 0.615 Hrs

Ozone Reaction:

OVERALL Ozone Rate Constant = 86.000000 E-17 cm3/molecule-sec

Half-Life = 0.013 Days (at 7E11 mol/cm3)

Half-Life = 19.189 Min

Reaction With Nitrate Radicals May Be Important!

Fraction sorbed to airborne particulates (phi):

0.00021 (Junge-Pankow, Mackay avg)

3.54E-005 (Koa method)

Note: the sorbed fraction may be resistant to atmospheric oxidation

Soil Adsorption Coefficient (KOCWIN v2.00):

Koc : 314.8 L/kg (MCI method)

Log Koc: 2.498 (MCI method)

Koc : 2052 L/kg (Kow method)

Log Koc: 3.312 (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 = 2.790 (BCF = 616.1 L/kg wet-wt)

Log Biotransformation Half-life (HL) = 0.7085 days (HL = 5.111 days)

Log BCF Arnot-Gobas method (upper trophic) = 3.175 (BCF = 1495)

Log BAF Arnot-Gobas method (upper trophic) = 3.202 (BAF = 1591)

log Kow used: 4.73 (estimated)

Volatilization from Water:

Henry LC: 3.62E-005 atm-m3/mole (estimated by Group SAR Method)

Half-Life from Model River: 23.84 hours

Half-Life from Model Lake : 376.4 hours (15.68 days)

Removal In Wastewater Treatment:

Total removal: 67.65 percent

Total biodegradation: 0.60 percent

Total sludge adsorption: 66.48 percent

Total to Air: 0.56 percent

(using 10000 hr Bio P,A,S)

Level III Fugacity Model:

Mass Amount Half-Life Emissions

(percent) (hr) (kg/hr)

Air 0.0316 0.254 1000

Water 24.4 360 1000

Soil 75.3 720 1000

Sediment 0.329 3.24e+003 0

Persistence Time: 434 hr

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