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CAS Num: 000104-64-3

SMILES : O=COCCCc(cccc1)c1

CHEM : Benzenepropanol, formate

MOL FOR: C10 H12 O2

MOL WT : 164.21

------------------------------ 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) = 2.52

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

Boiling Pt (deg C): 236.00 (Adapted Stein & Brown method)

Melting Pt (deg C): 19.28 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 0.0272 (Mean VP of Antoine & Grain methods)

VP (Pa, 25 deg C) : 3.63 (Mean VP of Antoine & Grain methods)

BP (exp database): 250 deg C

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

Water Solubility at 25 deg C (mg/L): 465

log Kow used: 2.52 (estimated)

no-melting pt equation used

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 162.19 mg/L

ECOSAR Class Program (ECOSAR v1.00):

Class(es) found:


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

Bond Method : 3.42E-005 atm-m3/mole (3.46E+000 Pa-m3/mole)

Group Method: 8.10E-006 atm-m3/mole (8.21E-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: 1.264E-005 atm-m3/mole (1.281E+000 Pa-m3/mole)

VP: 0.0272 mm Hg (source: MPBPVP)

WS: 465 mg/L (source: WSKOWWIN)

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

Log Kow used: 2.52 (KowWin est)

Log Kaw used: -2.854 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 5.374

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 1.0263

Biowin2 (Non-Linear Model) : 0.9992

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 2.9237 (weeks )

Biowin4 (Primary Survey Model) : 3.7761 (days )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 0.6516

Biowin6 (MITI Non-Linear Model): 0.8273

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): 0.6792

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): 3.55 Pa (0.0266 mm Hg)

Log Koa (Koawin est ): 5.374

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

Mackay model : 8.46E-007

Octanol/air (Koa) model: 5.81E-008

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 3.06E-005

Mackay model : 6.77E-005

Octanol/air (Koa) model: 4.65E-006

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

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 9.2451 E-12 cm3/molecule-sec

Half-Life = 1.157 Days (12-hr day; 1.5E6 OH/cm3)

Half-Life = 13.883 Hrs

Ozone Reaction:

No Ozone Reaction Estimation

Fraction sorbed to airborne particulates (phi):

4.91E-005 (Junge-Pankow, Mackay avg)

4.65E-006 (Koa method)

Note: the sorbed fraction may be resistant to atmospheric oxidation

Soil Adsorption Coefficient (KOCWIN v2.00):

Koc : 248.4 L/kg (MCI method)

Log Koc: 2.395 (MCI method)

Koc : 179.2 L/kg (Kow method)

Log Koc: 2.253 (Kow method)

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

Total Kb for pH > 8 at 25 deg C : 1.258E+001 L/mol-sec

Kb Half-Life at pH 8: 15.304 hours

Kb Half-Life at pH 7: 6.376 days

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

Bioaccumulation Estimates (BCFBAF v3.00):

Log BCF from regression-based method = 1.327 (BCF = 21.23 L/kg wet-wt)

Log Biotransformation Half-life (HL) = -1.7546 days (HL = 0.0176 days)

Log BCF Arnot-Gobas method (upper trophic) = 0.767 (BCF = 5.848)

Log BAF Arnot-Gobas method (upper trophic) = 0.767 (BAF = 5.848)

log Kow used: 2.52 (estimated)

Volatilization from Water:

Henry LC: 8.1E-006 atm-m3/mole (estimated by Group SAR Method)

Half-Life from Model River: 93.93 hours (3.914 days)

Half-Life from Model Lake : 1132 hours (47.17 days)

Removal In Wastewater Treatment:

Total removal: 3.59 percent

Total biodegradation: 0.10 percent

Total sludge adsorption: 3.04 percent

Total to Air: 0.45 percent

(using 10000 hr Bio P,A,S)

Level III Fugacity Model:

Mass Amount Half-Life Emissions

(percent) (hr) (kg/hr)

Air 2.11 27.8 1000

Water 25.5 360 1000

Soil 72.1 720 1000

Sediment 0.286 3.24e+003 0

Persistence Time: 459 hr

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