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CAS Num: 001085-12-7

SMILES : O=C(OCCCCCCC)c(ccc(O)c1)c1

CHEM : Benzoic acid, 4-hydroxy-, heptyl ester

MOL FOR: C14 H20 O3

MOL WT : 236.31

------------------------------ 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) = 4.94

Log Kow (Exper. database match) = 4.83

Exper. Ref: HANSCH,C ET AL. (1995)

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

Boiling Pt (deg C): 340.20 (Adapted Stein & Brown method)

Melting Pt (deg C): 108.27 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 9.57E-006 (Modified Grain method)

VP (Pa, 25 deg C) : 0.00128 (Modified Grain method)

Subcooled liquid VP: 6.28E-005 mm Hg (25 deg C, Mod-Grain method)

: 0.00838 Pa (25 deg C, Mod-Grain method)

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

Water Solubility at 25 deg C (mg/L): 8.022

log Kow used: 4.83 (expkow database)

no-melting pt equation used

Water Sol (Exper. database match) = 20 mg/L (30 deg C)

Exper. Ref: BEILSTEIN

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 3.9587 mg/L

ECOSAR Class Program (ECOSAR v1.00):

Class(es) found:

Esters

Phenols

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

Bond Method : 1.98E-008 atm-m3/mole (2.00E-003 Pa-m3/mole)

Group Method: 1.69E-008 atm-m3/mole (1.71E-003 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: 3.709E-007 atm-m3/mole (3.758E-002 Pa-m3/mole)

VP: 9.57E-006 mm Hg (source: MPBPVP)

WS: 8.02 mg/L (source: WSKOWWIN)

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

Log Kow used: 4.83 (exp database)

Log Kaw used: -6.092 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 10.922

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 1.0335

Biowin2 (Non-Linear Model) : 0.9985

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 3.1719 (weeks )

Biowin4 (Primary Survey Model) : 4.0445 (days )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 0.7468

Biowin6 (MITI Non-Linear Model): 0.8475

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): 0.4656

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): 0.00837 Pa (6.28E-005 mm Hg)

Log Koa (Koawin est ): 10.922

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

Mackay model : 0.000358

Octanol/air (Koa) model: 0.0205

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 0.0128

Mackay model : 0.0279

Octanol/air (Koa) model: 0.621

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

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 19.7200 E-12 cm3/molecule-sec

Half-Life = 0.542 Days (12-hr day; 1.5E6 OH/cm3)

Half-Life = 6.509 Hrs

Ozone Reaction:

No Ozone Reaction Estimation

Reaction With Nitrate Radicals May Be Important!

Fraction sorbed to airborne particulates (phi):

0.0203 (Junge-Pankow, Mackay avg)

0.621 (Koa method)

Note: the sorbed fraction may be resistant to atmospheric oxidation

Soil Adsorption Coefficient (KOCWIN v2.00):

Koc : 3161 L/kg (MCI method)

Log Koc: 3.500 (MCI method)

Koc : 4989 L/kg (Kow method)

Log Koc: 3.698 (Kow method)

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

Total Kb for pH > 8 at 25 deg C : 5.102E-003 L/mol-sec

Kb Half-Life at pH 8: 4.305 years

Kb Half-Life at pH 7: 43.052 years

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

Bioaccumulation Estimates (BCFBAF v3.00):

Log BCF from regression-based method = 2.854 (BCF = 714.2 L/kg wet-wt)

Log Biotransformation Half-life (HL) = -0.8297 days (HL = 0.148 days)

Log BCF Arnot-Gobas method (upper trophic) = 1.796 (BCF = 62.58)

Log BAF Arnot-Gobas method (upper trophic) = 1.796 (BAF = 62.59)

log Kow used: 4.83 (expkow database)

Volatilization from Water:

Henry LC: 1.69E-008 atm-m3/mole (estimated by Group SAR Method)

Half-Life from Model River: 5.326E+004 hours (2219 days)

Half-Life from Model Lake : 5.811E+005 hours (2.421E+004 days)

Removal In Wastewater Treatment:

Total removal: 71.60 percent

Total biodegradation: 0.64 percent

Total sludge adsorption: 70.96 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 0.228 13 1000

Water 17.4 360 1000

Soil 80.6 720 1000

Sediment 1.74 3.24e+003 0

Persistence Time: 697 hr

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