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CAS Number: 484-20-8
SMILES : o(cc1)c(cc(OC(=O)C=2)c3C2)c1c3OC
CHEM : Bergapten(e)
MOL FOR: C12 H8 O4
MOL WT : 216.19
------------------------------ 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) = 2.14
Log Kow (Exper. database match) = 1.93
Exper. Ref: (IN PRESS)
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 372.53 (Adapted Stein & Brown method)
Melting Pt (deg C): 125.53 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 7.54E-007 (Modified Grain method)
VP (Pa, 25 deg C) : 0.000101 (Modified Grain method)
MP (exp database): 188 deg C
Subcooled liquid VP: 3.83E-005 mm Hg (25 deg C, Mod-Grain method)
: 0.0051 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 810.5
log Kow used: 1.93 (expkow database)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 92.623 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Acrylates
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 4.00E-008 atm-m3/mole (4.06E-003 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: 2.646E-010 atm-m3/mole (2.681E-005 Pa-m3/mole)
VP: 7.54E-007 mm Hg (source: MPBPVP)
WS: 811 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 1.93 (exp database)
Log Kaw used: -5.786 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 7.716
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.9507
Biowin2 (Non-Linear Model) : 0.9981
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.8035 (weeks )
Biowin4 (Primary Survey Model) : 3.8419 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.6454
Biowin6 (MITI Non-Linear Model): 0.6201
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.6730
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): 0.00511 Pa (3.83E-005 mm Hg)
Log Koa (Koawin est ): 7.716
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 0.000587
Octanol/air (Koa) model: 1.28E-005
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.0208
Mackay model : 0.0449
Octanol/air (Koa) model: 0.00102
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 106.3808 E-12 cm3/molecule-sec
Half-Life = 0.101 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 1.207 Hrs
Ozone Reaction:
OVERALL Ozone Rate Constant = 2.100000 E-17 cm3/molecule-sec
Half-Life = 0.546 Days (at 7E11 mol/cm3)
Half-Life = 13.097 Hrs
Fraction sorbed to airborne particulates (phi):
0.0328 (Junge-Pankow, Mackay avg)
0.00102 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 485 L/kg (MCI method)
Log Koc: 2.686 (MCI method)
Koc : 96.15 L/kg (Kow method)
Log Koc: 1.983 (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 = 0.940 (BCF = 8.718 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -1.3735 days (HL = 0.04231 days)
Log BCF Arnot-Gobas method (upper trophic) = 0.719 (BCF = 5.241)
Log BAF Arnot-Gobas method (upper trophic) = 0.719 (BAF = 5.241)
log Kow used: 1.93 (expkow database)
Volatilization from Water:
Henry LC: 4E-008 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 2.152E+004 hours (896.8 days)
Half-Life from Model Lake : 2.349E+005 hours (9788 days)
Removal In Wastewater Treatment:
Total removal: 2.19 percent
Total biodegradation: 0.09 percent
Total sludge adsorption: 2.09 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 0.161 2.04 1000
Water 23.4 360 1000
Soil 75.9 720 1000
Sediment 0.45 3.24e+003 0
Persistence Time: 504 hr