This page contains the EPI System Summary only.
For complete control of this information -
Download the free EPI SuiteTM v4.0 program : here
also you can go back to the Datasheet
CAS Num: 017488-65-2
SMILES : OC(C=Cc(cccc1)c1)C
CHEM : 3-Buten-2-ol, 4-phenyl-
MOL FOR: C10 H12 O1
MOL WT : 148.21
------------------------------ 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) = 2.26
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.43):
Boiling Pt (deg C): 249.90 (Adapted Stein & Brown method)
Melting Pt (deg C): 14.36 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.00327 (Mean VP of Antoine & Grain methods)
VP (Pa, 25 deg C) : 0.437 (Mean VP of Antoine & Grain methods)
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 2935
log Kow used: 2.26 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 4021.6 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 : 2.10E-007 atm-m3/mole (2.13E-002 Pa-m3/mole)
Group Method: Incomplete
For Henry LC Comparison Purposes:
User-Entered Henry LC: not entered
Henrys LC [via VP/WSol estimate using User-Entered or Estimated values]:
HLC: 2.173E-007 atm-m3/mole (2.202E-002 Pa-m3/mole)
VP: 0.00327 mm Hg (source: MPBPVP)
WS: 2.94E+003 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 2.26 (KowWin est)
Log Kaw used: -5.066 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 7.326
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.9638
Biowin2 (Non-Linear Model) : 0.9786
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 3.0536 (weeks )
Biowin4 (Primary Survey Model) : 3.7683 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.4356
Biowin6 (MITI Non-Linear Model): 0.4573
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.3174
Ready Biodegradability Prediction: NO
Hydrocarbon Biodegradation (BioHCwin v1.01):
Structure incompatible with current estimation method!
Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
Vapor pressure (liquid/subcooled): 0.424 Pa (0.00318 mm Hg)
Log Koa (Koawin est ): 7.326
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 7.08E-006
Octanol/air (Koa) model: 5.2E-006
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.000256
Mackay model : 0.000566
Octanol/air (Koa) model: 0.000416
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 65.3304 E-12 cm3/molecule-sec [Cis-isomer]
OVERALL OH Rate Constant = 72.9304 E-12 cm3/molecule-sec [Trans-isomer]
Half-Life = 1.965 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
Half-Life = 1.760 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):
0.000411 (Junge-Pankow, Mackay avg)
0.000416 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 109.2 L/kg (MCI method)
Log Koc: 2.038 (MCI method)
Koc : 58.04 L/kg (Kow method)
Log Koc: 1.764 (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 = 0.903 (BCF = 7.994 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.7315 days (HL = 0.1856 days)
Log BCF Arnot-Gobas method (upper trophic) = 1.176 (BCF = 15)
Log BAF Arnot-Gobas method (upper trophic) = 1.176 (BAF = 15)
log Kow used: 2.26 (estimated)
Volatilization from Water:
Henry LC: 2.1E-007 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 3395 hours (141.5 days)
Half-Life from Model Lake : 3.714E+004 hours (1548 days)
Removal In Wastewater Treatment:
Total removal: 2.58 percent
Total biodegradation: 0.10 percent
Total sludge adsorption: 2.47 percent
Total to Air: 0.01 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.203 1.99 1000
Water 27.6 360 1000
Soil 72.1 720 1000
Sediment 0.171 3.24e+003 0
Persistence Time: 449 hr