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CAS Number: 73049-85-1

SMILES : CC12C3(O)CCC(C)C1CC(C3(C)C)CC2

CHEM : Terpenes and Terpenoids, patchouli-oil

MOL FOR: C15 H26 O1

MOL WT : 222.37

------------------------------ EPI SUMMARY (v4.11) --------------------------

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) = 3.98

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

Boiling Pt (deg C): 280.20 (Adapted Stein & Brown method)

Melting Pt (deg C): 75.52 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 0.000246 (Modified Grain method)

VP (Pa, 25 deg C) : 0.0328 (Modified Grain method)

MP (exp database): 56 deg C

Subcooled liquid VP: 0.000476 mm Hg (25 deg C, Mod-Grain method)

: 0.0635 Pa (25 deg C, Mod-Grain method)

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

Water Solubility at 25 deg C (mg/L): 42.87

log Kow used: 3.98 (estimated)

no-melting pt equation used

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 8.7229 mg/L

ECOSAR Class Program (ECOSAR v1.11):

Class(es) found:

Neutral Organics

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

Bond Method : 1.22E-005 atm-m3/mole (1.24E+000 Pa-m3/mole)

Group Method: 1.77E-006 atm-m3/mole (1.80E-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: 1.679E-006 atm-m3/mole (1.701E-001 Pa-m3/mole)

VP: 0.000246 mm Hg (source: MPBPVP)

WS: 42.9 mg/L (source: WSKOWWIN)

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

Log Kow used: 3.98 (KowWin est)

Log Kaw used: -3.302 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 7.282

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 0.0899

Biowin2 (Non-Linear Model) : 0.0049

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 2.0714 (months )

Biowin4 (Primary Survey Model) : 3.0666 (weeks )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 0.3910

Biowin6 (MITI Non-Linear Model): 0.1388

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): -0.9666

Ready Biodegradability Prediction: NO

Hydrocarbon Biodegradation (BioHCwin v1.01):

Structure incompatible with current estimation method!

Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:

Vapor pressure (liquid/subcooled): 0.0635 Pa (0.000476 mm Hg)

Log Koa (Koawin est ): 7.282

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

Mackay model : 4.73E-005

Octanol/air (Koa) model: 4.7E-006

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 0.0017

Mackay model : 0.00377

Octanol/air (Koa) model: 0.000376

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

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 20.9820 E-12 cm3/molecule-sec

Half-Life = 0.510 Days (12-hr day; 1.5E6 OH/cm3)

Half-Life = 6.117 Hrs

Ozone Reaction:

No Ozone Reaction Estimation

Fraction sorbed to airborne particulates (phi):

0.00274 (Junge-Pankow, Mackay avg)

0.000376 (Koa method)

Note: the sorbed fraction may be resistant to atmospheric oxidation

Soil Adsorption Coefficient (KOCWIN v2.00):

Koc : 1265 L/kg (MCI method)

Log Koc: 3.102 (MCI method)

Koc : 518.9 L/kg (Kow method)

Log Koc: 2.715 (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 = 2.295 (BCF = 197.4 L/kg wet-wt)

Log Biotransformation Half-life (HL) = 0.3689 days (HL = 2.338 days)

Log BCF Arnot-Gobas method (upper trophic) = 2.696 (BCF = 497.2)

Log BAF Arnot-Gobas method (upper trophic) = 2.698 (BAF = 498.5)

log Kow used: 3.98 (estimated)

Volatilization from Water:

Henry LC: 1.77E-006 atm-m3/mole (estimated by Group SAR Method)

Half-Life from Model River: 494.8 hours (20.62 days)

Half-Life from Model Lake : 5523 hours (230.1 days)

Removal In Wastewater Treatment:

Total removal: 29.22 percent

Total biodegradation: 0.31 percent

Total sludge adsorption: 28.83 percent

Total to Air: 0.07 percent

(using 10000 hr Bio P,A,S)

Level III Fugacity Model:

Mass Amount Half-Life Emissions

(percent) (hr) (kg/hr)

Air 0.307 12.2 1000

Water 14.3 1.44e+003 1000

Soil 84.2 2.88e+003 1000

Sediment 1.2 1.3e+004 0

Persistence Time: 1.61e+003 hr

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