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CAS Num: 053751-40-9
SMILES : c(cc(c1)COC(=O)C)c(OC)c1OC
CHEM : BENZENEMETHANOL, 3,4-DIMETHOXY-, ACETATE
MOL FOR: C11 H14 O4
MOL WT : 210.23
------------------------------ 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) = 1.73
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.43):
Boiling Pt (deg C): 286.30 (Adapted Stein & Brown method)
Melting Pt (deg C): 66.16 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.00166 (Modified Grain method)
VP (Pa, 25 deg C) : 0.221 (Modified Grain method)
Subcooled liquid VP: 0.00403 mm Hg (25 deg C, Mod-Grain method)
: 0.537 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 1301
log Kow used: 1.73 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 260.21 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Esters
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 4.95E-008 atm-m3/mole (5.02E-003 Pa-m3/mole)
Group Method: 9.96E-007 atm-m3/mole (1.01E-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: 3.529E-007 atm-m3/mole (3.576E-002 Pa-m3/mole)
VP: 0.00166 mm Hg (source: MPBPVP)
WS: 1.3E+003 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 1.73 (KowWin est)
Log Kaw used: -5.694 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 7.424
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 1.0855
Biowin2 (Non-Linear Model) : 0.9998
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.7586 (weeks )
Biowin4 (Primary Survey Model) : 3.9276 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.7911
Biowin6 (MITI Non-Linear Model): 0.8632
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.8316
Ready Biodegradability Prediction: YES
Hydrocarbon Biodegradation (BioHCwin v1.01):
Structure incompatible with current estimation method!
Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
Vapor pressure (liquid/subcooled): 0.537 Pa (0.00403 mm Hg)
Log Koa (Koawin est ): 7.424
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 5.58E-006
Octanol/air (Koa) model: 6.52E-006
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.000202
Mackay model : 0.000446
Octanol/air (Koa) model: 0.000521
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 49.4168 E-12 cm3/molecule-sec
Half-Life = 0.216 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 2.597 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
0.000324 (Junge-Pankow, Mackay avg)
0.000521 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 48.02 L/kg (MCI method)
Log Koc: 1.681 (MCI method)
Koc : 84.77 L/kg (Kow method)
Log Koc: 1.928 (Kow method)
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:
Total Kb for pH > 8 at 25 deg C : 4.047E-001 L/mol-sec
Kb Half-Life at pH 8: 19.824 days
Kb Half-Life at pH 7: 198.236 days
(Total Kb applies only to esters, carbmates, alkyl halides)
Bioaccumulation Estimates (BCFBAF v3.00):
Log BCF from regression-based method = 0.806 (BCF = 6.394 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -1.6748 days (HL = 0.02114 days)
Log BCF Arnot-Gobas method (upper trophic) = 0.465 (BCF = 2.917)
Log BAF Arnot-Gobas method (upper trophic) = 0.465 (BAF = 2.917)
log Kow used: 1.73 (estimated)
Volatilization from Water:
Henry LC: 9.96E-007 atm-m3/mole (estimated by Group SAR Method)
Half-Life from Model River: 853.8 hours (35.57 days)
Half-Life from Model Lake : 9436 hours (393.2 days)
Removal In Wastewater Treatment:
Total removal: 2.12 percent
Total biodegradation: 0.09 percent
Total sludge adsorption: 1.97 percent
Total to Air: 0.06 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.555 5.19 1000
Water 30.9 360 1000
Soil 68.4 720 1000
Sediment 0.118 3.24e+003 0
Persistence Time: 424 hr