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CAS Number: 104-65-4

SMILES : O=COCC=Cc(cccc1)c1

CHEM : 2-Propen-1-ol, 3-phenyl-, formate

MOL FOR: C10 H10 O2

MOL WT : 162.19

------------------------------ EPI SUMMARY (v4.00) --------------------------

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 v1.67 estimate) = 2.30

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

Boiling Pt (deg C): 241.56 (Adapted Stein & Brown method)

Melting Pt (deg C): 18.36 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 0.0245 (Mean VP of Antoine & Grain methods)

VP (Pa, 25 deg C) : 3.26 (Mean VP of Antoine & Grain methods)

MP (exp database): 0 deg C

BP (exp database): 252 deg C

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

Water Solubility at 25 deg C (mg/L): 725.1

log Kow used: 2.30 (estimated)

no-melting pt equation used

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 354.4 mg/L

ECOSAR Class Program (ECOSAR v1.00):

Class(es) found:


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

Bond Method : 1.41E-005 atm-m3/mole (1.43E+000 Pa-m3/mole)

Group Method: 4.88E-006 atm-m3/mole (4.95E-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: 7.211E-006 atm-m3/mole (7.306E-001 Pa-m3/mole)

VP: 0.0245 mm Hg (source: MPBPVP)

WS: 725 mg/L (source: WSKOWWIN)

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

Log Kow used: 2.30 (KowWin est)

Log Kaw used: -3.239 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 5.539

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 0.9726

Biowin2 (Non-Linear Model) : 0.9986

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 3.0030 (weeks )

Biowin4 (Primary Survey Model) : 3.8476 (days )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 0.6762

Biowin6 (MITI Non-Linear Model): 0.7985

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): 0.6279

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): 3.2 Pa (0.024 mm Hg)

Log Koa (Koawin est ): 5.539

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

Mackay model : 9.37E-007

Octanol/air (Koa) model: 8.49E-008

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 3.39E-005

Mackay model : 7.5E-005

Octanol/air (Koa) model: 6.79E-006

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

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 59.7276 E-12 cm3/molecule-sec [Cis-isomer]

OVERALL OH Rate Constant = 67.3276 E-12 cm3/molecule-sec [Trans-isomer]

Half-Life = 2.149 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]

Half-Life = 1.906 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]

Ozone Reaction:

OVERALL Ozone Rate Constant = 6.825000 E-17 cm3/molecule-sec [Cis-]

OVERALL Ozone Rate Constant = 13.650000 E-17 cm3/molecule-sec [Trans-]

Half-Life = 4.030 Hrs (at 7E11 mol/cm3) [Cis-isomer]

Half-Life = 2.015 Hrs (at 7E11 mol/cm3) [Trans-isomer]

Fraction sorbed to airborne particulates (phi):

5.44E-005 (Junge-Pankow, Mackay avg)

6.79E-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 : 135.4 L/kg (Kow method)

Log Koc: 2.132 (Kow method)

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

Total Kb for pH > 8 at 25 deg C : 4.253E+001 L/mol-sec

Kb Half-Life at pH 8: 4.527 hours

Kb Half-Life at pH 7: 1.886 days

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

Bioaccumulation Estimates (BCFBAF v3.00):

Log BCF from regression-based method = 1.185 (BCF = 15.31 L/kg wet-wt)

Log Biotransformation Half-life (HL) = -1.4835 days (HL = 0.03285 days)

Log BCF Arnot-Gobas method (upper trophic) = 0.870 (BCF = 7.407)

Log BAF Arnot-Gobas method (upper trophic) = 0.870 (BAF = 7.407)

log Kow used: 2.30 (estimated)

Volatilization from Water:

Henry LC: 4.88E-006 atm-m3/mole (estimated by Group SAR Method)

Half-Life from Model River: 154.1 hours (6.421 days)

Half-Life from Model Lake : 1788 hours (74.49 days)

Removal In Wastewater Treatment:

Total removal: 2.91 percent

Total biodegradation: 0.10 percent

Total sludge adsorption: 2.53 percent

Total to Air: 0.27 percent

(using 10000 hr Bio P,A,S)

Level III Fugacity Model:

Mass Amount Half-Life Emissions

(percent) (hr) (kg/hr)

Air 0.222 2.08 1000

Water 26 360 1000

Soil 73.5 720 1000

Sediment 0.292 3.24e+003 0

Persistence Time: 448 hr

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