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CAS Number: 72869-82-0

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

CHEM : Terpenes and Terpenoids, lemongrass-oil

MOL FOR: C10 H16 O1

MOL WT : 152.24

------------------------------ 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) = 3.45

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

Boiling Pt (deg C): 217.44 (Adapted Stein & Brown method)

Melting Pt (deg C): -26.74 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 0.0913 (Mean VP of Antoine & Grain methods)

VP (Pa, 25 deg C) : 12.2 (Mean VP of Antoine & Grain methods)

MP (exp database): <-10 deg C

BP (exp database): 227 deg C

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

Water Solubility at 25 deg C (mg/L): 84.71

log Kow used: 3.45 (estimated)

no-melting pt equation used

Water Sol (Exper. database match) = 1340 mg/L (37 deg C)

Exper. Ref: YALKOWSKY,SH & HE,Y (2003)

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 1101 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 : 3.76E-004 atm-m3/mole (3.81E+001 Pa-m3/mole)

Group Method: 4.35E-005 atm-m3/mole (4.41E+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: 2.159E-004 atm-m3/mole (2.188E+001 Pa-m3/mole)

VP: 0.0913 mm Hg (source: MPBPVP)

WS: 84.7 mg/L (source: WSKOWWIN)

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

Log Kow used: 3.45 (KowWin est)

Log Kaw used: -1.813 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 5.263

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 0.9597

Biowin2 (Non-Linear Model) : 0.9997

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 2.8851 (weeks )

Biowin4 (Primary Survey Model) : 3.8247 (days )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 0.7831

Biowin6 (MITI Non-Linear Model): 0.8640

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): 0.6249

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): 11.4 Pa (0.0858 mm Hg)

Log Koa (Koawin est ): 5.263

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

Mackay model : 2.62E-007

Octanol/air (Koa) model: 4.5E-008

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 9.47E-006

Mackay model : 2.1E-005

Octanol/air (Koa) model: 3.6E-006

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

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 136.0296 E-12 cm3/molecule-sec

Half-Life = 0.079 Days (12-hr day; 1.5E6 OH/cm3)

Half-Life = 0.944 Hrs

Ozone Reaction:

OVERALL Ozone Rate Constant = 44.182999 E-17 cm3/molecule-sec

Half-Life = 0.026 Days (at 7E11 mol/cm3)

Half-Life = 37.350 Min

Fraction sorbed to airborne particulates (phi):

1.52E-005 (Junge-Pankow, Mackay avg)

3.6E-006 (Koa method)

Note: the sorbed fraction may be resistant to atmospheric oxidation

Soil Adsorption Coefficient (KOCWIN v2.00):

Koc : 48.65 L/kg (MCI method)

Log Koc: 1.687 (MCI method)

Koc : 401.9 L/kg (Kow method)

Log Koc: 2.604 (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 = 1.940 (BCF = 87.14 L/kg wet-wt)

Log Biotransformation Half-life (HL) = 0.3593 days (HL = 2.287 days)

Log BCF Arnot-Gobas method (upper trophic) = 2.354 (BCF = 225.9)

Log BAF Arnot-Gobas method (upper trophic) = 2.354 (BAF = 226)

log Kow used: 3.45 (estimated)

Volatilization from Water:

Henry LC: 4.35E-005 atm-m3/mole (estimated by Group SAR Method)

Half-Life from Model River: 17.87 hours

Half-Life from Model Lake : 298.4 hours (12.43 days)

Removal In Wastewater Treatment:

Total removal: 13.86 percent

Total biodegradation: 0.17 percent

Total sludge adsorption: 11.64 percent

Total to Air: 2.05 percent

(using 10000 hr Bio P,A,S)

Level III Fugacity Model:

Mass Amount Half-Life Emissions

(percent) (hr) (kg/hr)

Air 0.0747 0.468 1000

Water 30.6 360 1000

Soil 69.2 720 1000

Sediment 0.117 3.24e+003 0

Persistence Time: 374 hr

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