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CAS Number: 3770-80-7
SMILES : O=C(c(cccc1)c1)c(c(OC)cc(OC)c2)c2OC
CHEM : Methanone, phenyl(2,4,6-trimethoxyphenyl)-
MOL FOR: C16 H16 O4
MOL WT : 272.30
------------------------------ EPI SUMMARY (v4.11) --------------------------
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) = 3.39
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 375.88 (Adapted Stein & Brown method)
Melting Pt (deg C): 130.35 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 2.81E-006 (Modified Grain method)
VP (Pa, 25 deg C) : 0.000374 (Modified Grain method)
Subcooled liquid VP: 3.18E-005 mm Hg (25 deg C, Mod-Grain method)
: 0.00424 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 22.58
log Kow used: 3.39 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 21.331 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Neutral Organics
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 4.02E-010 atm-m3/mole (4.07E-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: 4.459E-008 atm-m3/mole (4.518E-003 Pa-m3/mole)
VP: 2.81E-006 mm Hg (source: MPBPVP)
WS: 22.6 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 3.39 (KowWin est)
Log Kaw used: -7.784 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 11.174
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 1.1486
Biowin2 (Non-Linear Model) : 0.9993
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.4226 (weeks-months)
Biowin4 (Primary Survey Model) : 3.6689 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.6642
Biowin6 (MITI Non-Linear Model): 0.5903
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.2897
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): 0.00424 Pa (3.18E-005 mm Hg)
Log Koa (Koawin est ): 11.174
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 0.000708
Octanol/air (Koa) model: 0.0366
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.0249
Mackay model : 0.0536
Octanol/air (Koa) model: 0.746
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 202.4888 E-12 cm3/molecule-sec
Half-Life = 0.053 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 0.634 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
0.0392 (Junge-Pankow, Mackay avg)
0.746 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 1488 L/kg (MCI method)
Log Koc: 3.172 (MCI method)
Koc : 1281 L/kg (Kow method)
Log Koc: 3.108 (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 = 1.318 (BCF = 20.82 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.4404 days (HL = 0.3627 days)
Log BCF Arnot-Gobas method (upper trophic) = 1.981 (BCF = 95.68)
Log BAF Arnot-Gobas method (upper trophic) = 1.981 (BAF = 95.68)
log Kow used: 3.39 (estimated)
Volatilization from Water:
Henry LC: 4.02E-010 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 2.403E+006 hours (1.001E+005 days)
Half-Life from Model Lake : 2.622E+007 hours (1.092E+006 days)
Removal In Wastewater Treatment:
Total removal: 10.76 percent
Total biodegradation: 0.17 percent
Total sludge adsorption: 10.60 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 0.0029 1.27 1000
Water 11.8 900 1000
Soil 87.2 1.8e+003 1000
Sediment 0.989 8.1e+003 0
Persistence Time: 1.78e+003 hr