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CAS Num: 052514-67-7

SMILES : O1C(c2cc(OCC)c(O)cc2)OC(C)(C)CC1C

CHEM :

MOL FOR: C15 H22 O4

MOL WT : 266.34

------------------------------ 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) = 2.94

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

Boiling Pt (deg C): 359.60 (Adapted Stein & Brown method)

Melting Pt (deg C): 130.85 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 1.73E-006 (Modified Grain method)

VP (Pa, 25 deg C) : 0.000231 (Modified Grain method)

Subcooled liquid VP: 1.99E-005 mm Hg (25 deg C, Mod-Grain method)

: 0.00265 Pa (25 deg C, Mod-Grain method)

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

Water Solubility at 25 deg C (mg/L): 58.82

log Kow used: 2.94 (estimated)

no-melting pt equation used

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 830.34 mg/L

ECOSAR Class Program (ECOSAR v1.00):

Class(es) found:

Phenols

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

Bond Method : 4.57E-011 atm-m3/mole (4.63E-006 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: 1.031E-008 atm-m3/mole (1.044E-003 Pa-m3/mole)

VP: 1.73E-006 mm Hg (source: MPBPVP)

WS: 58.8 mg/L (source: WSKOWWIN)

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

Log Kow used: 2.94 (KowWin est)

Log Kaw used: -8.729 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 11.669

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : -0.0102

Biowin2 (Non-Linear Model) : 0.0020

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 2.3794 (weeks-months)

Biowin4 (Primary Survey Model) : 3.4074 (days-weeks )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 0.3479

Biowin6 (MITI Non-Linear Model): 0.1267

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): -0.3800

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): 0.00265 Pa (1.99E-005 mm Hg)

Log Koa (Koawin est ): 11.669

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

Mackay model : 0.00113

Octanol/air (Koa) model: 0.115

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 0.0392

Mackay model : 0.0829

Octanol/air (Koa) model: 0.902

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

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 68.2318 E-12 cm3/molecule-sec

Half-Life = 0.157 Days (12-hr day; 1.5E6 OH/cm3)

Half-Life = 1.881 Hrs

Ozone Reaction:

No Ozone Reaction Estimation

Reaction With Nitrate Radicals May Be Important!

Fraction sorbed to airborne particulates (phi):

0.0611 (Junge-Pankow, Mackay avg)

0.902 (Koa method)

Note: the sorbed fraction may be resistant to atmospheric oxidation

Soil Adsorption Coefficient (KOCWIN v2.00):

Koc : 531.6 L/kg (MCI method)

Log Koc: 2.726 (MCI method)

Koc : 391.6 L/kg (Kow method)

Log Koc: 2.593 (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 = 1.609 (BCF = 40.6 L/kg wet-wt)

Log Biotransformation Half-life (HL) = -1.1808 days (HL = 0.06595 days)

Log BCF Arnot-Gobas method (upper trophic) = 1.319 (BCF = 20.82)

Log BAF Arnot-Gobas method (upper trophic) = 1.319 (BAF = 20.82)

log Kow used: 2.94 (estimated)

Volatilization from Water:

Henry LC: 4.57E-011 atm-m3/mole (estimated by Bond SAR Method)

Half-Life from Model River: 2.091E+007 hours (8.712E+005 days)

Half-Life from Model Lake : 2.281E+008 hours (9.504E+006 days)

Removal In Wastewater Treatment:

Total removal: 5.21 percent

Total biodegradation: 0.12 percent

Total sludge adsorption: 5.09 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 0.000362 3.76 1000

Water 12.5 900 1000

Soil 87.2 1.8e+003 1000

Sediment 0.366 8.1e+003 0

Persistence Time: 1.79e+003 hr

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