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CAS Number: 621-23-8
SMILES : O(c(cc(OC)cc1OC)c1)C
CHEM : Benzene, 1,3,5-trimethoxy-
MOL FOR: C9 H12 O3
MOL WT : 168.19
------------------------------ 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) = 2.24
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 231.74 (Adapted Stein & Brown method)
Melting Pt (deg C): 28.92 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.0107 (Modified Grain method)
VP (Pa, 25 deg C) : 1.43 (Modified Grain method)
MP (exp database): 54.5 deg C
BP (exp database): 255.5 deg C
Subcooled liquid VP: 0.02 mm Hg (25 deg C, Mod-Grain method)
: 2.67 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 772.8
log Kow used: 2.24 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 300.38 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Neutral Organics
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 1.12E-006 atm-m3/mole (1.13E-001 Pa-m3/mole)
Group Method: 2.87E-003 atm-m3/mole (2.91E+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: 3.064E-006 atm-m3/mole (3.105E-001 Pa-m3/mole)
VP: 0.0107 mm Hg (source: MPBPVP)
WS: 773 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 2.24 (KowWin est)
Log Kaw used: -4.339 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 6.579
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 1.0632
Biowin2 (Non-Linear Model) : 0.9994
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.6531 (weeks-months)
Biowin4 (Primary Survey Model) : 3.8364 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.8233
Biowin6 (MITI Non-Linear Model): 0.8866
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.8451
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): 2.67 Pa (0.02 mm Hg)
Log Koa (Koawin est ): 6.579
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 1.13E-006
Octanol/air (Koa) model: 9.31E-007
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 4.06E-005
Mackay model : 9E-005
Octanol/air (Koa) model: 7.45E-005
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):
6.53E-005 (Junge-Pankow, Mackay avg)
7.45E-005 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 183.2 L/kg (MCI method)
Log Koc: 2.263 (MCI method)
Koc : 188.8 L/kg (Kow method)
Log Koc: 2.276 (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 = 1.142 (BCF = 13.87 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.3827 days (HL = 0.4143 days)
Log BCF Arnot-Gobas method (upper trophic) = 1.223 (BCF = 16.7)
Log BAF Arnot-Gobas method (upper trophic) = 1.223 (BAF = 16.7)
log Kow used: 2.24 (estimated)
Volatilization from Water:
Henry LC: 0.00287 atm-m3/mole (estimated by Group SAR Method)
Half-Life from Model River: 1.588 hours
Half-Life from Model Lake : 126.1 hours (5.253 days)
Removal In Wastewater Treatment:
Total removal: 54.17 percent
Total biodegradation: 0.06 percent
Total sludge adsorption: 1.49 percent
Total to Air: 52.63 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.728 1.27 1000
Water 41.7 900 1000
Soil 57.1 1.8e+003 1000
Sediment 0.455 8.1e+003 0
Persistence Time: 200 hr