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CAS Number: 106-72-9

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

CHEM : 5-Heptenal, 2,6-dimethyl-

MOL FOR: C9 H16 O1

MOL WT : 140.23

------------------------------ 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) = 3.04

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

Boiling Pt (deg C): 184.94 (Adapted Stein & Brown method)

Melting Pt (deg C): -39.84 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 0.759 (Mean VP of Antoine & Grain methods)

VP (Pa, 25 deg C) : 101 (Mean VP of Antoine & Grain methods)

BP (exp database): 120.05 @ 99.8 mm Hg deg C

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

Water Solubility at 25 deg C (mg/L): 212

log Kow used: 3.04 (estimated)

no-melting pt equation used

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 1609.8 mg/L

ECOSAR Class Program (ECOSAR v1.00):

Class(es) found:

Aldehydes (Mono)

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

Bond Method : 5.12E-004 atm-m3/mole (5.19E+001 Pa-m3/mole)

Group Method: 2.39E-004 atm-m3/mole (2.42E+001 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: 6.606E-004 atm-m3/mole (6.693E+001 Pa-m3/mole)

VP: 0.759 mm Hg (source: MPBPVP)

WS: 212 mg/L (source: WSKOWWIN)

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

Log Kow used: 3.04 (KowWin est)

Log Kaw used: -1.679 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 4.719

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 0.9654

Biowin2 (Non-Linear Model) : 0.9997

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 2.9116 (weeks )

Biowin4 (Primary Survey Model) : 3.8421 (days )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 0.7619

Biowin6 (MITI Non-Linear Model): 0.8877

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): 0.5325

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): 92 Pa (0.69 mm Hg)

Log Koa (Koawin est ): 4.719

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

Mackay model : 3.26E-008

Octanol/air (Koa) model: 1.29E-008

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 1.18E-006

Mackay model : 2.61E-006

Octanol/air (Koa) model: 1.03E-006

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

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 115.8812 E-12 cm3/molecule-sec

Half-Life = 0.092 Days (12-hr day; 1.5E6 OH/cm3)

Half-Life = 1.108 Hrs

Ozone Reaction:

OVERALL Ozone Rate Constant = 43.000000 E-17 cm3/molecule-sec

Half-Life = 0.027 Days (at 7E11 mol/cm3)

Half-Life = 38.378 Min

Reaction With Nitrate Radicals May Be Important!

Fraction sorbed to airborne particulates (phi):

1.89E-006 (Junge-Pankow, Mackay avg)

1.03E-006 (Koa method)

Note: the sorbed fraction may be resistant to atmospheric oxidation

Soil Adsorption Coefficient (KOCWIN v2.00):

Koc : 26.69 L/kg (MCI method)

Log Koc: 1.426 (MCI method)

Koc : 238.4 L/kg (Kow method)

Log Koc: 2.377 (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 = 1.672 (BCF = 47.04 L/kg wet-wt)

Log Biotransformation Half-life (HL) = -0.0247 days (HL = 0.9447 days)

Log BCF Arnot-Gobas method (upper trophic) = 1.952 (BCF = 89.64)

Log BAF Arnot-Gobas method (upper trophic) = 1.953 (BAF = 89.64)

log Kow used: 3.04 (estimated)

Volatilization from Water:

Henry LC: 0.000239 atm-m3/mole (estimated by Group SAR Method)

Half-Life from Model River: 4.109 hours

Half-Life from Model Lake : 144.1 hours (6.005 days)

Removal In Wastewater Treatment:

Total removal: 15.43 percent

Total biodegradation: 0.12 percent

Total sludge adsorption: 5.58 percent

Total to Air: 9.73 percent

(using 10000 hr Bio P,A,S)

Level III Fugacity Model:

Mass Amount Half-Life Emissions

(percent) (hr) (kg/hr)

Air 0.182 0.496 1000

Water 38.2 360 1000

Soil 61.5 720 1000

Sediment 0.112 3.24e+003 0

Persistence Time: 234 hr

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