SMILES : O(C(OC)C(c(cccc1)c1)C)C
CHEM : Benzene, (2,2-dimethoxy-1-methylethyl)-
CAS NUM: 000090-87-9
MOL FOR: C11 H16 O2
MOL WT : 180.25
------------------------------ EPI SUMMARY (v3.20) --------------------------
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) = 2.35
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
Boiling Pt (deg C): 227.23 (Adapted Stein & Brown method)
Melting Pt (deg C): 0.23 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.0903 (Mean VP of Antoine & Grain methods)
BP (exp database): 100-101 @ 12 mm Hg deg C
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 542.5
log Kow used: 2.35 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 1171.1 mg/L
ECOSAR Class Program (ECOSAR v0.99h):
Class(es) found:
Neutral Organics
Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
Bond Method : 7.20E-006 atm-m3/mole
Group Method: 1.58E-006 atm-m3/mole
Henrys LC [VP/WSol estimate using EPI values]: 3.948E-005 atm-m3/mole
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 2.35 (KowWin est)
Log Kaw used: -3.531 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 5.881
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.1498
Biowin2 (Non-Linear Model) : 0.0174
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.7307 (weeks-months)
Biowin4 (Primary Survey Model) : 3.5046 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.1607
Biowin6 (MITI Non-Linear Model): 0.1120
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.4233
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): 11.3 Pa (0.0848 mm Hg)
Log Koa (Koawin est ): 5.881
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 2.65E-007
Octanol/air (Koa) model: 1.87E-007
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 9.58E-006
Mackay model : 2.12E-005
Octanol/air (Koa) model: 1.49E-005
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 17.5721 E-12 cm3/molecule-sec
Half-Life = 0.609 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 7.304 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi): 1.54E-005 (Junge,Mackay)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (PCKOCWIN v1.66):
Koc : 27.55
Log Koc: 1.440
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
Rate constants can NOT be estimated for this structure!
Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
Log BCF from regression-based method = 1.108 (BCF = 12.82)
log Kow used: 2.35 (estimated)
Volatilization from Water:
Henry LC: 7.2E-006 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 167.7 hours (6.987 days)
Half-Life from Model Lake : 1319 hours (54.94 days)
Removal In Wastewater Treatment:
Total removal: 3.13 percent
Total biodegradation: 0.10 percent
Total sludge adsorption: 2.63 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 0.723 14.6 1000
Water 24.9 900 1000
Soil 74.2 1.8e+003 1000
Sediment 0.157 8.1e+003 0
Persistence Time: 876 hr