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CAS Number: 72968-30-0

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

CHEM : 6-Octen-1-ol, 3,7-dimethyl-, acid-hydrated, dehydrogenated,hydroxycit

ronellal fractions, distn. residues

MOL FOR: C10 H20 O2

MOL WT : 172.27

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

Henry LC (atm-m3/mole) : ------

Log Kow (octanol-water): ------

Boiling Point (deg C) : ------

Water Solubility (mg/L): ------

Physical Property Inputs:

Vapor Pressure (mm Hg) : ------

Melting Point (deg C) : ------

Log Octanol-Water Partition Coef (SRC):

Log Kow (KOWWIN v1.68 estimate) = 2.08

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

Boiling Pt (deg C): 245.84 (Adapted Stein & Brown method)

Melting Pt (deg C): 8.50 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 0.00425 (Mean VP of Antoine & Grain methods)

VP (Pa, 25 deg C) : 0.567 (Mean VP of Antoine & Grain methods)

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

Water Solubility at 25 deg C (mg/L): 3264

log Kow used: 2.08 (estimated)

no-melting pt equation used

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 10778 mg/L

ECOSAR Class Program (ECOSAR v1.00):

Class(es) found:

Aldehydes (Mono)

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

Bond Method : 2.39E-008 atm-m3/mole (2.42E-003 Pa-m3/mole)

Group Method: 2.62E-008 atm-m3/mole (2.66E-003 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: 2.951E-007 atm-m3/mole (2.991E-002 Pa-m3/mole)

VP: 0.00425 mm Hg (source: MPBPVP)

WS: 3.26E+003 mg/L (source: WSKOWWIN)

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

Log Kow used: 2.08 (KowWin est)

Log Kaw used: -6.010 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 8.090

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 1.1089

Biowin2 (Non-Linear Model) : 0.9999

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 3.0008 (weeks )

Biowin4 (Primary Survey Model) : 3.9253 (days )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 0.7696

Biowin6 (MITI Non-Linear Model): 0.9127

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): 0.4331

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): 0.545 Pa (0.00409 mm Hg)

Log Koa (Koawin est ): 8.090

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

Mackay model : 5.5E-006

Octanol/air (Koa) model: 3.02E-005

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 0.000199

Mackay model : 0.00044

Octanol/air (Koa) model: 0.00241

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

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 47.0545 E-12 cm3/molecule-sec

Half-Life = 0.227 Days (12-hr day; 1.5E6 OH/cm3)

Half-Life = 2.728 Hrs

Ozone Reaction:

No Ozone Reaction Estimation

Fraction sorbed to airborne particulates (phi):

0.000319 (Junge-Pankow, Mackay avg)

0.00241 (Koa method)

Note: the sorbed fraction may be resistant to atmospheric oxidation

Soil Adsorption Coefficient (KOCWIN v2.00):

Koc : 10 L/kg (MCI method)

Log Koc: 1.000 (MCI method)

Koc : 27.22 L/kg (Kow method)

Log Koc: 1.435 (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 = 1.038 (BCF = 10.91 L/kg wet-wt)

Log Biotransformation Half-life (HL) = -0.9212 days (HL = 0.1199 days)

Log BCF Arnot-Gobas method (upper trophic) = 0.985 (BCF = 9.664)

Log BAF Arnot-Gobas method (upper trophic) = 0.985 (BAF = 9.664)

log Kow used: 2.08 (estimated)

Volatilization from Water:

Henry LC: 2.62E-008 atm-m3/mole (estimated by Group SAR Method)

Half-Life from Model River: 2.933E+004 hours (1222 days)

Half-Life from Model Lake : 3.201E+005 hours (1.334E+004 days)

Removal In Wastewater Treatment:

Total removal: 2.33 percent

Total biodegradation: 0.10 percent

Total sludge adsorption: 2.23 percent

Total to Air: 0.00 percent

(using 10000 hr Bio P,A,S)

Level III Fugacity Model:

Mass Amount Half-Life Emissions

(percent) (hr) (kg/hr)

Air 0.302 5.46 1000

Water 34.7 360 1000

Soil 64.9 720 1000

Sediment 0.0781 3.24e+003 0

Persistence Time: 487 hr

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