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CAS Number: 645-49-8
SMILES : C(=Cc1ccccc1)c2ccccc2
CHEM : cis-Stilbene
MOL FOR: C14 H12
MOL WT : 180.25
------------------------------ EPI SUMMARY (v4.10) --------------------------
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 v1.68 estimate) = 4.52
Log Kow (Exper. database match) = 4.81
Exper. Ref: HANSCH,C ET AL. (1995)
Log Kow (Exper. database match) = 4.81
Exper. Ref: HANSCH,C ET AL. (1995)
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 289.81 (Adapted Stein & Brown method)
Melting Pt (deg C): 30.49 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.00138 (Modified Grain method)
VP (Pa, 25 deg C) : 0.184 (Modified Grain method)
MP (exp database): -5 deg C
BP (exp database): 141 @ 12 mm Hg deg C
VP (exp database): 6.86E-03 mm Hg (9.15E-001 Pa) at 25 deg C
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 4.285
log Kow used: 4.81 (expkow database)
no-melting pt equation used
Water Sol (Exper. database match) = 0.29 mg/L (25 deg C)
Exper. Ref: YALKOWSKY,SH & DANNENFELSER,RM (1992)
Water Sol (Exper. database match) = 0.292 mg/L (25 deg C)
Exper. Ref: YALKOWSKY,SH & DANNENFELSER,RM (1992)
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 2.1744 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Neutral Organics
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 1.24E-004 atm-m3/mole (1.25E+001 Pa-m3/mole)
Group Method: 4.88E-005 atm-m3/mole (4.95E+000 Pa-m3/mole)
Exper Database: 7.21E-04 atm-m3/mole (7.31E+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: 7.638E-005 atm-m3/mole (7.739E+000 Pa-m3/mole)
VP: 0.00138 mm Hg (source: MPBPVP)
WS: 4.29 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 4.81 (exp database)
Log Kaw used: -1.531 (exp database)
Log Koa (KOAWIN v1.10 estimate): 6.341
Log Koa (experimental database): 7.480
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.9179
Biowin2 (Non-Linear Model) : 0.9828
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.8449 (weeks )
Biowin4 (Primary Survey Model) : 3.5975 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.2705
Biowin6 (MITI Non-Linear Model): 0.1947
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.1711
Ready Biodegradability Prediction: NO
Hydrocarbon Biodegradation (BioHCwin v1.01):
LOG BioHC Half-Life (days) : 0.7284
BioHC Half-Life (days) : 5.3508
Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
Vapor pressure (liquid/subcooled): 0.915 Pa (0.00686 mm Hg)
Log Koa (Exp database): 7.480
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 3.28E-006
Octanol/air (Koa) model: 7.41E-006
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.000118
Mackay model : 0.000262
Octanol/air (Koa) model: 0.000593
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 60.0663 E-12 cm3/molecule-sec [Cis-isomer]
OVERALL OH Rate Constant = 67.6663 E-12 cm3/molecule-sec [Trans-isomer]
Half-Life = 2.137 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
Half-Life = 1.897 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
Ozone Reaction:
OVERALL Ozone Rate Constant = 12.599999 E-17 cm3/molecule-sec [Cis-]
OVERALL Ozone Rate Constant = 25.199999 E-17 cm3/molecule-sec [Trans-]
Half-Life = 2.183 Hrs (at 7E11 mol/cm3) [Cis-isomer]
Half-Life = 1.091 Hrs (at 7E11 mol/cm3) [Trans-isomer]
Fraction sorbed to airborne particulates (phi):
0.00019 (Junge-Pankow, Mackay avg)
0.000593 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 1.669E+004 L/kg (MCI method)
Log Koc: 4.223 (MCI method)
Koc : 1.493E+004 L/kg (Kow method)
Log Koc: 4.174 (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 v3.01):
Log BCF from regression-based method = 2.841 (BCF = 692.8 L/kg wet-wt)
Log Biotransformation Half-life (HL) = 0.2786 days (HL = 1.9 days)
Log BCF Arnot-Gobas method (upper trophic) = 2.846 (BCF = 701.7)
Log BAF Arnot-Gobas method (upper trophic) = 2.851 (BAF = 710.1)
log Kow used: 4.81 (expkow database)
Volatilization from Water:
Henry LC: 0.000721 atm-m3/mole (Henry experimental database)
Half-Life from Model River: 2.46 hours
Half-Life from Model Lake : 139.4 hours (5.809 days)
Removal In Wastewater Treatment:
Total removal: 74.18 percent
Total biodegradation: 0.57 percent
Total sludge adsorption: 66.91 percent
Total to Air: 6.69 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.211 1.44 1000
Water 15.4 360 1000
Soil 76.9 720 1000
Sediment 7.49 3.24e+003 0
Persistence Time: 447 hr