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CAS Number: 2883-98-9

SMILES : CC=Cc1c(OC)cc(OC)c(OC)c1

CHEM : 1,2,4-trimethoxy-5-[(E)-prop-1-enyl]benzene

MOL FOR: C12 H16 O3

MOL WT : 208.26

------------------------------ 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) = 3.03

Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):

Boiling Pt (deg C): 287.70 (Adapted Stein & Brown method)

Melting Pt (deg C): 65.88 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 0.00109 (Modified Grain method)

VP (Pa, 25 deg C) : 0.145 (Modified Grain method)

MP (exp database): 62-63 deg C

BP (exp database): 296 deg C

Subcooled liquid VP: 0.00241 mm Hg (25 deg C, Mod-Grain method)

: 0.322 Pa (25 deg C, Mod-Grain method)

Water Solubility Estimate from Log Kow (WSKOW v1.41):

Water Solubility at 25 deg C (mg/L): 101.8

log Kow used: 3.03 (estimated)

no-melting pt equation used

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 20.697 mg/L

ECOSAR Class Program (ECOSAR v1.00):

Class(es) found:

Neutral Organics

Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:

Bond Method : 8.96E-007 atm-m3/mole (9.08E-002 Pa-m3/mole)

Group Method: 1.47E-003 atm-m3/mole (1.49E+002 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: 2.934E-006 atm-m3/mole (2.973E-001 Pa-m3/mole)

VP: 0.00109 mm Hg (source: MPBPVP)

WS: 102 mg/L (source: WSKOWWIN)

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

Log Kow used: 3.03 (KowWin est)

Log Kaw used: -4.436 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 7.466

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 1.0441

Biowin2 (Non-Linear Model) : 0.9989

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 2.5646 (weeks-months)

Biowin4 (Primary Survey Model) : 3.7786 (days )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 0.7087

Biowin6 (MITI Non-Linear Model): 0.7019

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): 0.7139

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): 0.321 Pa (0.00241 mm Hg)

Log Koa (Koawin est ): 7.466

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

Mackay model : 9.34E-006

Octanol/air (Koa) model: 7.18E-006

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 0.000337

Mackay model : 0.000746

Octanol/air (Koa) model: 0.000574

Atmospheric Oxidation (25 deg C) [AopWin v1.92]:

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 251.8927 E-12 cm3/molecule-sec [Cis-isomer]

OVERALL OH Rate Constant = 259.4927 E-12 cm3/molecule-sec [Trans-isomer]

Half-Life = 0.510 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]

Half-Life = 29.678 Min (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):

0.000542 (Junge-Pankow, Mackay avg)

0.000574 (Koa method)

Note: the sorbed fraction may be resistant to atmospheric oxidation

Soil Adsorption Coefficient (KOCWIN v2.00):

Koc : 1064 L/kg (MCI method)

Log Koc: 3.027 (MCI method)

Koc : 516.3 L/kg (Kow method)

Log Koc: 2.713 (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 = 1.668 (BCF = 46.61 L/kg wet-wt)

Log Biotransformation Half-life (HL) = -0.0639 days (HL = 0.8633 days)

Log BCF Arnot-Gobas method (upper trophic) = 1.938 (BCF = 86.75)

Log BAF Arnot-Gobas method (upper trophic) = 1.938 (BAF = 86.75)

log Kow used: 3.03 (estimated)

Volatilization from Water:

Henry LC: 0.00147 atm-m3/mole (estimated by Group SAR Method)

Half-Life from Model River: 2.047 hours

Half-Life from Model Lake : 143.3 hours (5.973 days)

Removal In Wastewater Treatment:

Total removal: 40.55 percent

Total biodegradation: 0.09 percent

Total sludge adsorption: 4.65 percent

Total to Air: 35.82 percent

(using 10000 hr Bio P,A,S)

Level III Fugacity Model:

Mass Amount Half-Life Emissions

(percent) (hr) (kg/hr)

Air 0.12 0.813 1000

Water 13.9 900 1000

Soil 85.2 1.8e+003 1000

Sediment 0.821 8.1e+003 0

Persistence Time: 623 hr

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