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CAS Number: 4403-20-7
SMILES : c(ccc1C=CC(O)C(O)C=Cc(ccc2)cc2)cc1
CHEM : 1,5-HEXADIENE-3,4-DIOL, 1,6-DIPHENYL-
MOL FOR: C18 H18 O2
MOL WT : 266.34
------------------------------ 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) = 3.60
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 412.84 (Adapted Stein & Brown method)
Melting Pt (deg C): 140.59 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 2.15E-009 (Modified Grain method)
VP (Pa, 25 deg C) : 2.87E-007 (Modified Grain method)
Subcooled liquid VP: 3.16E-008 mm Hg (25 deg C, Mod-Grain method)
: 4.21E-006 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 16.04
log Kow used: 3.60 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 83.78 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 : 4.52E-010 atm-m3/mole (4.58E-005 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: 4.697E-011 atm-m3/mole (4.760E-006 Pa-m3/mole)
VP: 2.15E-009 mm Hg (source: MPBPVP)
WS: 16 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 3.60 (KowWin est)
Log Kaw used: -7.733 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 11.333
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 1.1944
Biowin2 (Non-Linear Model) : 0.9937
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.9745 (weeks )
Biowin4 (Primary Survey Model) : 3.7321 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.2476
Biowin6 (MITI Non-Linear Model): 0.1152
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.0421
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): 4.21E-006 Pa (3.16E-008 mm Hg)
Log Koa (Koawin est ): 11.333
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 0.712
Octanol/air (Koa) model: 0.0528
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.963
Mackay model : 0.983
Octanol/air (Koa) model: 0.809
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 133.4497 E-12 cm3/molecule-sec [Cis-isomer]
OVERALL OH Rate Constant = 148.6497 E-12 cm3/molecule-sec [Trans-isomer]
Half-Life = 0.962 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
Half-Life = 0.863 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
Ozone Reaction:
OVERALL Ozone Rate Constant = 13.650000 E-17 cm3/molecule-sec [Cis-]
OVERALL Ozone Rate Constant = 27.299999 E-17 cm3/molecule-sec [Trans-]
Half-Life = 2.015 Hrs (at 7E11 mol/cm3) [Cis-isomer]
Half-Life = 1.007 Hrs (at 7E11 mol/cm3) [Trans-isomer]
Fraction sorbed to airborne particulates (phi):
0.973 (Junge-Pankow, Mackay avg)
0.809 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 1119 L/kg (MCI method)
Log Koc: 3.049 (MCI method)
Koc : 124 L/kg (Kow method)
Log Koc: 2.093 (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 = 1.789 (BCF = 61.51 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.6208 days (HL = 0.2394 days)
Log BCF Arnot-Gobas method (upper trophic) = 1.912 (BCF = 81.71)
Log BAF Arnot-Gobas method (upper trophic) = 1.912 (BAF = 81.72)
log Kow used: 3.60 (estimated)
Volatilization from Water:
Henry LC: 4.52E-010 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 2.114E+006 hours (8.808E+004 days)
Half-Life from Model Lake : 2.306E+007 hours (9.609E+005 days)
Removal In Wastewater Treatment:
Total removal: 15.51 percent
Total biodegradation: 0.20 percent
Total sludge adsorption: 15.31 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 0.0681 0.984 1000
Water 22 360 1000
Soil 77.1 720 1000
Sediment 0.858 3.24e+003 0
Persistence Time: 534 hr