This page contains the EPI System Summary only.
For complete control of this information -
Download the free EPI SuiteTM v4.0 program : here
also you can go back to the Datasheet
CAS Num: 001131-62-0
SMILES : O=C(c(ccc(OC)c1OC)c1)C
CHEM : Ethanone, 1-(3,4-dimethoxyphenyl)-
MOL FOR: C10 H12 O3
MOL WT : 180.21
------------------------------ 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) = 1.32
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.43):
Boiling Pt (deg C): 265.34 (Adapted Stein & Brown method)
Melting Pt (deg C): 58.21 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.00224 (Modified Grain method)
VP (Pa, 25 deg C) : 0.298 (Modified Grain method)
MP (exp database): 51 deg C
BP (exp database): 287 deg C
Subcooled liquid VP: 0.00388 mm Hg (25 deg C, Mod-Grain method)
: 0.517 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 4110
log Kow used: 1.32 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 2041.9 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Neutral Organics
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 3.43E-008 atm-m3/mole (3.48E-003 Pa-m3/mole)
Group Method: 7.22E-006 atm-m3/mole (7.31E-001 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: 1.292E-007 atm-m3/mole (1.309E-002 Pa-m3/mole)
VP: 0.00224 mm Hg (source: MPBPVP)
WS: 4.11E+003 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 1.32 (KowWin est)
Log Kaw used: -5.853 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 7.173
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.9324
Biowin2 (Non-Linear Model) : 0.9889
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.6622 (weeks-months)
Biowin4 (Primary Survey Model) : 3.7198 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.7101
Biowin6 (MITI Non-Linear Model): 0.7722
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.2752
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): 0.517 Pa (0.00388 mm Hg)
Log Koa (Koawin est ): 7.173
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 5.8E-006
Octanol/air (Koa) model: 3.66E-006
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.000209
Mackay model : 0.000464
Octanol/air (Koa) model: 0.000292
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 18.7178 E-12 cm3/molecule-sec
Half-Life = 0.571 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 6.857 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
0.000337 (Junge-Pankow, Mackay avg)
0.000292 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 21.72 L/kg (MCI method)
Log Koc: 1.337 (MCI method)
Koc : 91.76 L/kg (Kow method)
Log Koc: 1.963 (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 = -0.048 (BCF = 0.8952 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.8060 days (HL = 0.1563 days)
Log BCF Arnot-Gobas method (upper trophic) = 0.441 (BCF = 2.76)
Log BAF Arnot-Gobas method (upper trophic) = 0.441 (BAF = 2.76)
log Kow used: 1.32 (estimated)
Volatilization from Water:
Henry LC: 7.22E-006 atm-m3/mole (estimated by Group SAR Method)
Half-Life from Model River: 110.2 hours (4.593 days)
Half-Life from Model Lake : 1315 hours (54.79 days)
Removal In Wastewater Treatment:
Total removal: 2.33 percent
Total biodegradation: 0.09 percent
Total sludge adsorption: 1.83 percent
Total to Air: 0.40 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.929 13.7 1000
Water 36.8 900 1000
Soil 62.1 1.8e+003 1000
Sediment 0.108 8.1e+003 0
Persistence Time: 688 hr