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CAS Num: 021112-37-8
SMILES : O(c(c(cc(OC)c1)C(C)(C)C)c1)C
CHEM : Benzene, 2-(1,1-dimethylethyl)-1,4-dimethoxy-
MOL FOR: C12 H18 O2
MOL WT : 194.28
------------------------------ 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) = 4.06
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.43):
Boiling Pt (deg C): 249.04 (Adapted Stein & Brown method)
Melting Pt (deg C): 40.97 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.02 (Modified Grain method)
VP (Pa, 25 deg C) : 2.67 (Modified Grain method)
Subcooled liquid VP: 0.0279 mm Hg (25 deg C, Mod-Grain method)
: 3.73 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 15.82
log Kow used: 4.06 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 13.256 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Neutral Organics
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 4.87E-005 atm-m3/mole (4.93E+000 Pa-m3/mole)
Group Method: 7.73E-003 atm-m3/mole (7.84E+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: 3.232E-004 atm-m3/mole (3.275E+001 Pa-m3/mole)
VP: 0.02 mm Hg (source: MPBPVP)
WS: 15.8 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 4.06 (KowWin est)
Log Kaw used: -2.701 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 6.761
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.7349
Biowin2 (Non-Linear Model) : 0.9536
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.4415 (weeks-months)
Biowin4 (Primary Survey Model) : 3.5682 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.6190
Biowin6 (MITI Non-Linear Model): 0.6033
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.1737
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): 3.72 Pa (0.0279 mm Hg)
Log Koa (Koawin est ): 6.761
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 8.06E-007
Octanol/air (Koa) model: 1.42E-006
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 2.91E-005
Mackay model : 6.45E-005
Octanol/air (Koa) model: 0.000113
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 43.1418 E-12 cm3/molecule-sec
Half-Life = 0.248 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 2.975 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
4.68E-005 (Junge-Pankow, Mackay avg)
0.000113 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 419.4 L/kg (MCI method)
Log Koc: 2.623 (MCI method)
Koc : 1917 L/kg (Kow method)
Log Koc: 3.283 (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 = 2.349 (BCF = 223.2 L/kg wet-wt)
Log Biotransformation Half-life (HL) = 0.3736 days (HL = 2.364 days)
Log BCF Arnot-Gobas method (upper trophic) = 2.736 (BCF = 544.8)
Log BAF Arnot-Gobas method (upper trophic) = 2.738 (BAF = 546.6)
log Kow used: 4.06 (estimated)
Volatilization from Water:
Henry LC: 0.00773 atm-m3/mole (estimated by Group SAR Method)
Half-Life from Model River: 1.528 hours
Half-Life from Model Lake : 133.5 hours (5.564 days)
Removal In Wastewater Treatment:
Total removal: 80.13 percent
Total biodegradation: 0.15 percent
Total sludge adsorption: 22.87 percent
Total to Air: 57.11 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 3.5 5.95 1000
Water 43.2 900 1000
Soil 52.3 1.8e+003 1000
Sediment 1 8.1e+003 0
Persistence Time: 185 hr