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CAS Num: 000103-37-7

SMILES : O=C(OCc(cccc1)c1)CCC

CHEM : Butanoic acid, phenylmethyl ester

MOL FOR: C11 H14 O2

MOL WT : 178.23

------------------------------ 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) = 3.06

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

Boiling Pt (deg C): 252.15 (Adapted Stein & Brown method)

Melting Pt (deg C): 21.44 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 0.0488 (Mean VP of Antoine & Grain methods)

VP (Pa, 25 deg C) : 6.51 (Mean VP of Antoine & Grain methods)

BP (exp database): 239 deg C

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

Water Solubility at 25 deg C (mg/L): 136

log Kow used: 3.06 (estimated)

no-melting pt equation used

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 84.014 mg/L

ECOSAR Class Program (ECOSAR v1.00):

Class(es) found:


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

Bond Method : 2.49E-005 atm-m3/mole (2.53E+000 Pa-m3/mole)

Group Method: 3.01E-006 atm-m3/mole (3.05E-001 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: 8.415E-005 atm-m3/mole (8.526E+000 Pa-m3/mole)

VP: 0.0488 mm Hg (source: MPBPVP)

WS: 136 mg/L (source: WSKOWWIN)

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

Log Kow used: 3.06 (KowWin est)

Log Kaw used: -2.992 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 6.052

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 0.9650

Biowin2 (Non-Linear Model) : 0.9983

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 2.9675 (weeks )

Biowin4 (Primary Survey Model) : 3.8244 (days )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 0.6103

Biowin6 (MITI Non-Linear Model): 0.7651

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): 0.7140

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): 6.23 Pa (0.0467 mm Hg)

Log Koa (Koawin est ): 6.052

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

Mackay model : 4.82E-007

Octanol/air (Koa) model: 2.77E-007

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 1.74E-005

Mackay model : 3.85E-005

Octanol/air (Koa) model: 2.21E-005

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

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 8.0117 E-12 cm3/molecule-sec

Half-Life = 1.335 Days (12-hr day; 1.5E6 OH/cm3)

Half-Life = 16.021 Hrs

Ozone Reaction:

No Ozone Reaction Estimation

Fraction sorbed to airborne particulates (phi):

2.8E-005 (Junge-Pankow, Mackay avg)

2.21E-005 (Koa method)

Note: the sorbed fraction may be resistant to atmospheric oxidation

Soil Adsorption Coefficient (KOCWIN v2.00):

Koc : 398.5 L/kg (MCI method)

Log Koc: 2.600 (MCI method)

Koc : 356.5 L/kg (Kow method)

Log Koc: 2.552 (Kow method)

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

Total Kb for pH > 8 at 25 deg C : 2.098E-001 L/mol-sec

Kb Half-Life at pH 8: 38.228 days

Kb Half-Life at pH 7: 1.047 years

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

Bioaccumulation Estimates (BCFBAF v3.00):

Log BCF from regression-based method = 1.688 (BCF = 48.76 L/kg wet-wt)

Log Biotransformation Half-life (HL) = -1.5553 days (HL = 0.02784 days)

Log BCF Arnot-Gobas method (upper trophic) = 1.040 (BCF = 10.96)

Log BAF Arnot-Gobas method (upper trophic) = 1.040 (BAF = 10.96)

log Kow used: 3.06 (estimated)

Volatilization from Water:

Henry LC: 3.01E-006 atm-m3/mole (estimated by Group SAR Method)

Half-Life from Model River: 261 hours (10.88 days)

Half-Life from Model Lake : 2960 hours (123.3 days)

Removal In Wastewater Treatment:

Total removal: 6.39 percent

Total biodegradation: 0.13 percent

Total sludge adsorption: 6.10 percent

Total to Air: 0.16 percent

(using 10000 hr Bio P,A,S)

Level III Fugacity Model:

Mass Amount Half-Life Emissions

(percent) (hr) (kg/hr)

Air 2.17 32 1000

Water 24.8 360 1000

Soil 72.6 720 1000

Sediment 0.406 3.24e+003 0

Persistence Time: 474 hr

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