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CAS Number: 18887-18-8

SMILES : Cc1coc2c1C(=O)C(=O)c3c2ccc4c3C(CCC4(C)C)O

CHEM :

MOL FOR: C19 H18 O4

MOL WT : 310.35

------------------------------ 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) = 4.77

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

Boiling Pt (deg C): 471.99 (Adapted Stein & Brown method)

Melting Pt (deg C): 199.51 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 1.92E-011 (Modified Grain method)

VP (Pa, 25 deg C) : 2.55E-009 (Modified Grain method)

Subcooled liquid VP: 1.33E-009 mm Hg (25 deg C, Mod-Grain method)

: 1.77E-007 Pa (25 deg C, Mod-Grain method)

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

Water Solubility at 25 deg C (mg/L): 0.2259

log Kow used: 4.77 (estimated)

no-melting pt equation used

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 5.3238 mg/L

ECOSAR Class Program (ECOSAR v1.11):

Class(es) found:

Benzyl Alcohols

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

Bond Method : 1.81E-013 atm-m3/mole (1.83E-008 Pa-m3/mole)

Group Method: Incomplete

For Henry LC Comparison Purposes:

User-Entered Henry LC: not entered

Henrys LC [via VP/WSol estimate using User-Entered or Estimated values]:

HLC: 3.471E-011 atm-m3/mole (3.517E-006 Pa-m3/mole)

VP: 1.92E-011 mm Hg (source: MPBPVP)

WS: 0.226 mg/L (source: WSKOWWIN)

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

Log Kow used: 4.77 (KowWin est)

Log Kaw used: -11.131 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 15.901

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 0.6293

Biowin2 (Non-Linear Model) : 0.1936

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 2.3863 (weeks-months)

Biowin4 (Primary Survey Model) : 3.3075 (days-weeks )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 0.1142

Biowin6 (MITI Non-Linear Model): 0.0269

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): -0.3895

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): 1.77E-007 Pa (1.33E-009 mm Hg)

Log Koa (Koawin est ): 15.901

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

Mackay model : 16.9

Octanol/air (Koa) model: 1.95E+003

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 0.998

Mackay model : 0.999

Octanol/air (Koa) model: 1

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

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 89.4319 E-12 cm3/molecule-sec

Half-Life = 0.120 Days (12-hr day; 1.5E6 OH/cm3)

Half-Life = 1.435 Hrs

Ozone Reaction:

No Ozone Reaction Estimation

Reaction With Nitrate Radicals May Be Important!

Fraction sorbed to airborne particulates (phi):

0.999 (Junge-Pankow, Mackay avg)

1 (Koa method)

Note: the sorbed fraction may be resistant to atmospheric oxidation

Soil Adsorption Coefficient (KOCWIN v2.00):

Koc : 52.03 L/kg (MCI method)

Log Koc: 1.716 (MCI method)

Koc : 493.8 L/kg (Kow method)

Log Koc: 2.694 (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 = 2.815 (BCF = 653.2 L/kg wet-wt)

Log Biotransformation Half-life (HL) = -0.9168 days (HL = 0.1211 days)

Log BCF Arnot-Gobas method (upper trophic) = 1.712 (BCF = 51.5)

Log BAF Arnot-Gobas method (upper trophic) = 1.712 (BAF = 51.51)

log Kow used: 4.77 (estimated)

Volatilization from Water:

Henry LC: 1.81E-013 atm-m3/mole (estimated by Bond SAR Method)

Half-Life from Model River: 5.699E+009 hours (2.374E+008 days)

Half-Life from Model Lake : 6.217E+010 hours (2.59E+009 days)

Removal In Wastewater Treatment:

Total removal: 69.10 percent

Total biodegradation: 0.62 percent

Total sludge adsorption: 68.48 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 0.00146 2.87 1000

Water 21.3 900 1000

Soil 78.6 1.8e+003 1000

Sediment 0.0932 8.1e+003 0

Persistence Time: 1.46e+003 hr

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