SMILES : c(c(OC)c(OC)c1OC)c(c1OC)CC=C
CHEM : BENZENE, 1,2,3,4-TETRAMETHOXY-5-(2-PROPENYL)-
CAS NUM: 015361-99-6
MOL FOR: C13 H18 O4
MOL WT : 238.29
------------------------------ EPI SUMMARY (v3.20) --------------------------
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) = 2.98
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
Boiling Pt (deg C): 312.00 (Adapted Stein & Brown method)
Melting Pt (deg C): 87.93 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.00103 (Modified Grain method)
MP (exp database): 25 deg C
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 78.55
log Kow used: 2.98 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 5.2117 mg/L
ECOSAR Class Program (ECOSAR v0.99h):
Class(es) found:
Neutral Organics
Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
Bond Method : 9.56E-008 atm-m3/mole
Group Method: Incomplete
Henrys LC [VP/WSol estimate using EPI values]: 4.111E-006 atm-m3/mole
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 2.98 (KowWin est)
Log Kaw used: -5.408 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 8.388
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 1.2164
Biowin2 (Non-Linear Model) : 0.9999
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.3653 (weeks-months)
Biowin4 (Primary Survey Model) : 3.7439 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.7569
Biowin6 (MITI Non-Linear Model): 0.7495
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.7921
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): 0.137 Pa (0.00103 mm Hg)
Log Koa (Koawin est ): 8.388
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 2.18E-005
Octanol/air (Koa) model: 6E-005
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.000788
Mackay model : 0.00174
Octanol/air (Koa) model: 0.00478
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 230.5524 E-12 cm3/molecule-sec
Half-Life = 0.046 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 0.557 Hrs
Ozone Reaction:
OVERALL Ozone Rate Constant = 1.200000 E-17 cm3/molecule-sec
Half-Life = 0.955 Days (at 7E11 mol/cm3)
Half-Life = 22.920 Hrs
Fraction sorbed to airborne particulates (phi): 0.00127 (Junge,Mackay)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (PCKOCWIN v1.66):
Koc : 5146
Log Koc: 3.711
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
Rate constants can NOT be estimated for this structure!
Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
Log BCF from regression-based method = 1.593 (BCF = 39.18)
log Kow used: 2.98 (estimated)
Volatilization from Water:
Henry LC: 9.56E-008 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 1.419E+004 hours (591.1 days)
Half-Life from Model Lake : 1.033E+005 hours (4303 days)
Removal In Wastewater Treatment:
Total removal: 5.53 percent
Total biodegradation: 0.12 percent
Total sludge adsorption: 5.40 percent
Total to Air: 0.01 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.0469 1.06 1000
Water 19.3 900 1000
Soil 80.2 1.8e+003 1000
Sediment 0.421 8.1e+003 0
Persistence Time: 1.04e+003 hr