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CAS Number: 8000-29-1


CHEM : Oils, citronella

MOL FOR: C10 H18 O1

MOL WT : 154.25

------------------------------ 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) = 3.53

Log Kow (Exper. database match) = 3.83

Exper. Ref: GRIFFIN,S ET AL. (1999)

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

Boiling Pt (deg C): 205.07 (Adapted Stein & Brown method)

Melting Pt (deg C): -28.33 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 0.254 (Mean VP of Antoine & Grain methods)

VP (Pa, 25 deg C) : 33.9 (Mean VP of Antoine & Grain methods)

MP (exp database): < 25 deg C

BP (exp database): 207 deg C

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

Water Solubility at 25 deg C (mg/L): 38.94

log Kow used: 3.83 (expkow database)

no-melting pt equation used

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 514.22 mg/L

ECOSAR Class Program (ECOSAR v1.00):

Class(es) found:

Aldehydes (Mono)

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

Bond Method : 6.79E-004 atm-m3/mole (6.88E+001 Pa-m3/mole)

Group Method: 2.62E-004 atm-m3/mole (2.66E+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: 1.324E-003 atm-m3/mole (1.341E+002 Pa-m3/mole)

VP: 0.254 mm Hg (source: MPBPVP)

WS: 38.9 mg/L (source: WSKOWWIN)

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

Log Kow used: 3.83 (exp database)

Log Kaw used: -1.557 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 5.387

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 0.9587

Biowin2 (Non-Linear Model) : 0.9997

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 2.8806 (weeks )

Biowin4 (Primary Survey Model) : 3.8218 (days )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 0.7696

Biowin6 (MITI Non-Linear Model): 0.8901

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): 0.5585

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): 31.1 Pa (0.233 mm Hg)

Log Koa (Koawin est ): 5.387

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

Mackay model : 9.66E-008

Octanol/air (Koa) model: 5.98E-008

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 3.49E-006

Mackay model : 7.73E-006

Octanol/air (Koa) model: 4.79E-006

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

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 120.8289 E-12 cm3/molecule-sec

Half-Life = 0.089 Days (12-hr day; 1.5E6 OH/cm3)

Half-Life = 1.062 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):

5.61E-006 (Junge-Pankow, Mackay avg)

4.79E-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 : 652.1 L/kg (Kow method)

Log Koc: 2.814 (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 = 2.194 (BCF = 156.3 L/kg wet-wt)

Log Biotransformation Half-life (HL) = 0.2065 days (HL = 1.609 days)

Log BCF Arnot-Gobas method (upper trophic) = 2.540 (BCF = 346.7)

Log BAF Arnot-Gobas method (upper trophic) = 2.540 (BAF = 347)

log Kow used: 3.83 (expkow database)

Volatilization from Water:

Henry LC: 0.000262 atm-m3/mole (estimated by Group SAR Method)

Half-Life from Model River: 4.043 hours

Half-Life from Model Lake : 148.2 hours (6.177 days)

Removal In Wastewater Treatment:

Total removal: 30.44 percent

Total biodegradation: 0.24 percent

Total sludge adsorption: 21.67 percent

Total to Air: 8.52 percent

(using 10000 hr Bio P,A,S)

Level III Fugacity Model:

Mass Amount Half-Life Emissions

(percent) (hr) (kg/hr)

Air 0.155 0.492 1000

Water 32.8 360 1000

Soil 67 720 1000

Sediment 0.126 3.24e+003 0

Persistence Time: 263 hr

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