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CAS Num: 000104-54-1

SMILES : OCC=Cc(cccc1)c1

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

MOL FOR: C9 H10 O1

MOL WT : 134.18

------------------------------ 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) = 1.84

Log Kow (Exper. database match) = 1.95

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

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

Boiling Pt (deg C): 248.60 (Adapted Stein & Brown method)

Melting Pt (deg C): 15.84 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 0.00268 (Modified Grain method)

VP (Pa, 25 deg C) : 0.358 (Modified Grain method)

MP (exp database): 33 deg C

BP (exp database): 250 deg C

VP (exp database): 2.40E-02 mm Hg (3.20E+000 Pa) at 25 deg C

Subcooled liquid VP: 0.0288 mm Hg (25 deg C, exp database VP )

: 3.84 Pa (25 deg C, exp database VP )

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

Water Solubility at 25 deg C (mg/L): 6188

log Kow used: 1.95 (expkow database)

no-melting pt equation used

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 7481.5 mg/L

ECOSAR Class Program (ECOSAR v1.00):

Class(es) found:

Vinyl/Allyl Alcohols

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

Bond Method : 1.58E-007 atm-m3/mole (1.60E-002 Pa-m3/mole)

Group Method: 8.68E-008 atm-m3/mole (8.79E-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: 7.646E-008 atm-m3/mole (7.748E-003 Pa-m3/mole)

VP: 0.00268 mm Hg (source: MPBPVP)

WS: 6.19E+003 mg/L (source: WSKOWWIN)

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

Log Kow used: 1.95 (exp database)

Log Kaw used: -5.190 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 7.140

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 0.9705

Biowin2 (Non-Linear Model) : 0.9824

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 3.0846 (weeks )

Biowin4 (Primary Survey Model) : 3.7885 (days )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 0.5770

Biowin6 (MITI Non-Linear Model): 0.6777

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): 0.5888

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): 3.84 Pa (0.0288 mm Hg)

Log Koa (Koawin est ): 7.140

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

Mackay model : 7.81E-007

Octanol/air (Koa) model: 3.39E-006

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 2.82E-005

Mackay model : 6.25E-005

Octanol/air (Koa) model: 0.000271

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

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 61.6422 E-12 cm3/molecule-sec [Cis-isomer]

OVERALL OH Rate Constant = 69.2422 E-12 cm3/molecule-sec [Trans-isomer]

Half-Life = 2.082 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]

Half-Life = 1.854 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):

4.54E-005 (Junge-Pankow, Mackay avg)

0.000271 (Koa method)

Note: the sorbed fraction may be resistant to atmospheric oxidation

Soil Adsorption Coefficient (KOCWIN v2.00):

Koc : 71.26 L/kg (MCI method)

Log Koc: 1.853 (MCI method)

Koc : 39.11 L/kg (Kow method)

Log Koc: 1.592 (Kow method)

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

Rate constants can NOT be estimated for this structure!

Bioaccumulation Estimates (BCFBAF v3.00):

Log BCF from regression-based method = 0.698 (BCF = 4.989 L/kg wet-wt)

Log Biotransformation Half-life (HL) = -0.8205 days (HL = 0.1512 days)

Log BCF Arnot-Gobas method (upper trophic) = 0.911 (BCF = 8.154)

Log BAF Arnot-Gobas method (upper trophic) = 0.911 (BAF = 8.154)

log Kow used: 1.95 (expkow database)

Volatilization from Water:

Henry LC: 8.68E-008 atm-m3/mole (estimated by Group SAR Method)

Half-Life from Model River: 7815 hours (325.6 days)

Half-Life from Model Lake : 8.535E+004 hours (3556 days)

Removal In Wastewater Treatment:

Total removal: 2.21 percent

Total biodegradation: 0.10 percent

Total sludge adsorption: 2.11 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 0.197 2.05 1000

Water 28.3 360 1000

Soil 71.3 720 1000

Sediment 0.134 3.24e+003 0

Persistence Time: 454 hr

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