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CAS Number: 93-14-1

SMILES : O(c(c(OC)ccc1)c1)CC(O)CO

CHEM : 1,2-Propanediol, 3-(2-methoxyphenoxy)-

MOL FOR: C10 H14 O4

MOL WT : 198.22

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

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) = 0.42

Log Kow (Exper. database match) = 1.39

Exper. Ref: SMITH,JT & VINJAMOORI,DT (1995)

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

Boiling Pt (deg C): 332.65 (Adapted Stein & Brown method)

Melting Pt (deg C): 99.96 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 2.53E-006 (Modified Grain method)

VP (Pa, 25 deg C) : 0.000338 (Modified Grain method)

MP (exp database): 78.5 deg C

BP (exp database): 215 @ 19 mm Hg deg C

Subcooled liquid VP: 8.18E-006 mm Hg (25 deg C, Mod-Grain method)

: 0.00109 Pa (25 deg C, Mod-Grain method)

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

Water Solubility at 25 deg C (mg/L): 2904

log Kow used: 1.39 (expkow database)

no-melting pt equation used

Water Sol (Exper. database match) = 5e+004 mg/L (25 deg C)

Exper. Ref: MERCK INDEX (2006)

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 62747 mg/L

ECOSAR Class Program (ECOSAR v1.00):

Class(es) found:

Neutral Organics

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

Bond Method : 4.44E-011 atm-m3/mole (4.50E-006 Pa-m3/mole)

Group Method: 1.47E-012 atm-m3/mole (1.49E-007 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: 2.272E-010 atm-m3/mole (2.302E-005 Pa-m3/mole)

VP: 2.53E-006 mm Hg (source: MPBPVP)

WS: 2.9E+003 mg/L (source: WSKOWWIN)

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

Log Kow used: 1.39 (exp database)

Log Kaw used: -8.741 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 10.131

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 1.2345

Biowin2 (Non-Linear Model) : 0.9990

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 2.9648 (weeks )

Biowin4 (Primary Survey Model) : 3.9749 (days )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 0.9166

Biowin6 (MITI Non-Linear Model): 0.9380

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): 0.8825

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): 0.00109 Pa (8.18E-006 mm Hg)

Log Koa (Koawin est ): 10.131

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

Mackay model : 0.00275

Octanol/air (Koa) model: 0.00332

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 0.0904

Mackay model : 0.18

Octanol/air (Koa) model: 0.21

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

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 41.0120 E-12 cm3/molecule-sec

Half-Life = 0.261 Days (12-hr day; 1.5E6 OH/cm3)

Half-Life = 3.130 Hrs

Ozone Reaction:

No Ozone Reaction Estimation

Fraction sorbed to airborne particulates (phi):

0.135 (Junge-Pankow, Mackay avg)

0.21 (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 : 9.614 L/kg (Kow method)

Log Koc: 0.983 (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 = 0.329 (BCF = 2.131 L/kg wet-wt)

Log Biotransformation Half-life (HL) = -1.1400 days (HL = 0.07244 days)

Log BCF Arnot-Gobas method (upper trophic) = 0.436 (BCF = 2.729)

Log BAF Arnot-Gobas method (upper trophic) = 0.436 (BAF = 2.729)

log Kow used: 1.39 (expkow database)

Volatilization from Water:

Henry LC: 4.44E-011 atm-m3/mole (estimated by Bond SAR Method)

Half-Life from Model River: 1.857E+007 hours (7.736E+005 days)

Half-Life from Model Lake : 2.025E+008 hours (8.439E+006 days)

Removal In Wastewater Treatment:

Total removal: 1.94 percent

Total biodegradation: 0.09 percent

Total sludge adsorption: 1.85 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 0.00101 6.26 1000

Water 30.6 360 1000

Soil 69.4 720 1000

Sediment 0.0688 3.24e+003 0

Persistence Time: 640 hr

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