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CAS Num: 000298-81-7

SMILES : O=C1C=Cc2cc3ccoc3c(OC)c2O1

CHEM : Methoxsalen

MOL FOR: C12 H8 O4

MOL WT : 216.19

------------------------------ 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) = 2.14

Log Kow (Exper. database match) = 2.00

Exper. Ref: (IN PRESS)

Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN 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): 2.15E-006 (Modified Grain method)

VP (Pa, 25 deg C) : 0.000287 (Modified Grain method)

MP (exp database): 148 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): 706.2

log Kow used: 2.00 (expkow database)

no-melting pt equation used

Water Sol (Exper. database match) = 47.6 mg/L (30 deg C)


Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 92.623 mg/L

ECOSAR Class Program (ECOSAR v1.00):

Class(es) found:


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: 8.660E-010 atm-m3/mole (8.775E-005 Pa-m3/mole)

VP: 2.15E-006 mm Hg (source: MPBPVP)

WS: 706 mg/L (source: WSKOWWIN)

Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:

Log Kow used: 2.00 (exp database)

Log Kaw used: -5.786 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 7.786

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 ): 7.786

Kp (particle/gas partition coef. (m3/ug)):

Mackay model : 0.000587

Octanol/air (Koa) model: 1.5E-005

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 0.0208

Mackay model : 0.0449

Octanol/air (Koa) model: 0.0012

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)

0.0012 (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 : 105.1 L/kg (Kow method)

Log Koc: 2.022 (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 = 0.987 (BCF = 9.696 L/kg wet-wt)

Log Biotransformation Half-life (HL) = -1.3520 days (HL = 0.04446 days)

Log BCF Arnot-Gobas method (upper trophic) = 0.773 (BCF = 5.928)

Log BAF Arnot-Gobas method (upper trophic) = 0.773 (BAF = 5.928)

log Kow used: 2.00 (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: 2.25 percent

Total biodegradation: 0.10 percent

Total sludge adsorption: 2.15 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 0.16 2.04 1000

Water 23.4 360 1000

Soil 76 720 1000

Sediment 0.449 3.24e+003 0

Persistence Time: 506 hr

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