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CAS Number: 4407-36-7
SMILES : c1ccc(cc1)C=CCO
CHEM : (E)-3-phenylprop-2-en-1-ol
MOL FOR: C9 H10 O1
MOL WT : 134.18
------------------------------ 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) = 1.84
Log Kow (Exper. database match) = 1.95
Exper. Ref: HANSCH,C ET AL. (1995)
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP 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