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CAS Num: 000560-88-3

SMILES : O=C(OC(C(C(C1C2)(C)C)(C2)C)C1)c(c(O)ccc3)c3

CHEM :

MOL FOR: C17 H22 O3

MOL WT : 274.36

------------------------------ EPI SUMMARY (v4.00) --------------------------

Physical Property Inputs:

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

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

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

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

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

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

Log Octanol-Water Partition Coef (SRC):

Log Kow (KOWWIN v1.67 estimate) = 6.09

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

Boiling Pt (deg C): 361.19 (Adapted Stein & Brown method)

Melting Pt (deg C): 129.86 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 1.81E-005 (Modified Grain method)

VP (Pa, 25 deg C) : 0.00241 (Modified Grain method)

MP (exp database): < 25 deg C

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

Water Solubility at 25 deg C (mg/L): 0.4153

log Kow used: 6.09 (estimated)

no-melting pt equation used

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 1.0907 mg/L

ECOSAR Class Program (ECOSAR v1.00):

Class(es) found:

Esters

Phenols

Salicylates

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

Bond Method : 1.13E-005 atm-m3/mole (1.15E+000 Pa-m3/mole)

Group Method: 1.81E-009 atm-m3/mole (1.84E-004 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: 1.573E-005 atm-m3/mole (1.594E+000 Pa-m3/mole)

VP: 1.81E-005 mm Hg (source: MPBPVP)

WS: 0.415 mg/L (source: WSKOWWIN)

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

Log Kow used: 6.09 (KowWin est)

Log Kaw used: -3.335 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 9.425

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 0.5391

Biowin2 (Non-Linear Model) : 0.6580

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 2.3652 (weeks-months)

Biowin4 (Primary Survey Model) : 3.4137 (days-weeks )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 0.5573

Biowin6 (MITI Non-Linear Model): 0.3379

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): -0.4814

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): 0.00241 Pa (1.81E-005 mm Hg)

Log Koa (Koawin est ): 9.425

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

Mackay model : 0.00124

Octanol/air (Koa) model: 0.000653

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 0.043

Mackay model : 0.0905

Octanol/air (Koa) model: 0.0497

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

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 38.2199 E-12 cm3/molecule-sec

Half-Life = 0.280 Days (12-hr day; 1.5E6 OH/cm3)

Half-Life = 3.358 Hrs

Ozone Reaction:

No Ozone Reaction Estimation

Reaction With Nitrate Radicals May Be Important!

Fraction sorbed to airborne particulates (phi):

0.0667 (Junge-Pankow, Mackay avg)

0.0497 (Koa method)

Note: the sorbed fraction may be resistant to atmospheric oxidation

Soil Adsorption Coefficient (KOCWIN v2.00):

Koc : 1.218E+004 L/kg (MCI method)

Log Koc: 4.086 (MCI method)

Koc : 2.483E+004 L/kg (Kow method)

Log Koc: 4.395 (Kow method)

Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:

Total Kb for pH > 8 at 25 deg C : 2.983E-002 L/mol-sec

Kb Half-Life at pH 8: 268.895 days

Kb Half-Life at pH 7: 7.362 years

(Total Kb applies only to esters, carbmates, alkyl halides)

Bioaccumulation Estimates (BCFBAF v3.00):

Log BCF from regression-based method = 3.683 (BCF = 4825 L/kg wet-wt)

Log Biotransformation Half-life (HL) = 0.1349 days (HL = 1.364 days)

Log BCF Arnot-Gobas method (upper trophic) = 2.656 (BCF = 453.3)

Log BAF Arnot-Gobas method (upper trophic) = 2.704 (BAF = 506)

log Kow used: 6.09 (estimated)

Volatilization from Water:

Henry LC: 1.13E-005 atm-m3/mole (estimated by Bond SAR Method)

Half-Life from Model River: 87.51 hours (3.646 days)

Half-Life from Model Lake : 1094 hours (45.57 days)

Removal In Wastewater Treatment:

Total removal: 92.50 percent

Total biodegradation: 0.77 percent

Total sludge adsorption: 91.72 percent

Total to Air: 0.01 percent

(using 10000 hr Bio P,A,S)

Level III Fugacity Model:

Mass Amount Half-Life Emissions

(percent) (hr) (kg/hr)

Air 0.266 6.72 1000

Water 14.9 900 1000

Soil 74.8 1.8e+003 1000

Sediment 9.95 8.1e+003 0

Persistence Time: 1.16e+003 hr

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