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CAS Num: 024781-13-3

SMILES : O=C(OCCCc(cccc1)c1)c(c(O)ccc2)c2

CHEM : Benzoic acid, 2-hydroxy-, 3-phenylpropyl ester

MOL FOR: C16 H16 O3

MOL WT : 256.30

------------------------------ 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) = 5.29

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

Boiling Pt (deg C): 378.07 (Adapted Stein & Brown method)

Melting Pt (deg C): 131.27 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 5.68E-007 (Modified Grain method)

VP (Pa, 25 deg C) : 7.57E-005 (Modified Grain method)

Subcooled liquid VP: 6.59E-006 mm Hg (25 deg C, Mod-Grain method)

: 0.000879 Pa (25 deg C, Mod-Grain method)

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

Water Solubility at 25 deg C (mg/L): 2.501

log Kow used: 5.29 (estimated)

no-melting pt equation used

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 2.2175 mg/L

ECOSAR Class Program (ECOSAR v1.00):

Class(es) found:




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

Bond Method : 6.47E-007 atm-m3/mole (6.55E-002 Pa-m3/mole)

Group Method: 8.88E-011 atm-m3/mole (9.00E-006 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: 7.659E-008 atm-m3/mole (7.760E-003 Pa-m3/mole)

VP: 5.68E-007 mm Hg (source: MPBPVP)

WS: 2.5 mg/L (source: WSKOWWIN)

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

Log Kow used: 5.29 (KowWin est)

Log Kaw used: -4.578 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 9.868

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 1.0983

Biowin2 (Non-Linear Model) : 0.9988

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 2.7765 (weeks )

Biowin4 (Primary Survey Model) : 3.6830 (days-weeks )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 0.4747

Biowin6 (MITI Non-Linear Model): 0.4692

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): 0.3782

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): 0.000879 Pa (6.59E-006 mm Hg)

Log Koa (Koawin est ): 9.868

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

Mackay model : 0.00341

Octanol/air (Koa) model: 0.00181

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 0.11

Mackay model : 0.215

Octanol/air (Koa) model: 0.127

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

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 20.1586 E-12 cm3/molecule-sec

Half-Life = 0.531 Days (12-hr day; 1.5E6 OH/cm3)

Half-Life = 6.367 Hrs

Ozone Reaction:

No Ozone Reaction Estimation

Reaction With Nitrate Radicals May Be Important!

Fraction sorbed to airborne particulates (phi):

0.162 (Junge-Pankow, Mackay avg)

0.127 (Koa method)

Note: the sorbed fraction may be resistant to atmospheric oxidation

Soil Adsorption Coefficient (KOCWIN v2.00):

Koc : 1.094E+004 L/kg (MCI method)

Log Koc: 4.039 (MCI method)

Koc : 8962 L/kg (Kow method)

Log Koc: 3.952 (Kow method)

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

Total Kb for pH > 8 at 25 deg C : 3.204E-002 L/mol-sec

Kb Half-Life at pH 8: 250.370 days

Kb Half-Life at pH 7: 6.855 years

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

Bioaccumulation Estimates (BCFBAF v3.00):

Log BCF from regression-based method = 3.160 (BCF = 1444 L/kg wet-wt)

Log Biotransformation Half-life (HL) = -0.9720 days (HL = 0.1067 days)

Log BCF Arnot-Gobas method (upper trophic) = 1.649 (BCF = 44.52)

Log BAF Arnot-Gobas method (upper trophic) = 1.649 (BAF = 44.53)

log Kow used: 5.29 (estimated)

Volatilization from Water:

Henry LC: 6.47E-007 atm-m3/mole (estimated by Bond SAR Method)

Half-Life from Model River: 1450 hours (60.43 days)

Half-Life from Model Lake : 1.596E+004 hours (664.8 days)

Removal In Wastewater Treatment:

Total removal: 84.99 percent

Total biodegradation: 0.73 percent

Total sludge adsorption: 84.26 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 0.871 12.7 1000

Water 21.2 360 1000

Soil 71.1 720 1000

Sediment 6.84 3.24e+003 0

Persistence Time: 531 hr

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