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CAS Num: 004732-13-2
SMILES : O(c(c(ccc1C(C)C)C)c1)CC
CHEM : Benzene, 2-ethoxy-1-methyl-4-(1-methylethyl)-
MOL FOR: C12 H18 O1
MOL WT : 178.28
------------------------------ 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) = 4.57
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.43):
Boiling Pt (deg C): 237.58 (Adapted Stein & Brown method)
Melting Pt (deg C): 17.80 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.0526 (Mean VP of Antoine & Grain methods)
VP (Pa, 25 deg C) : 7.01 (Mean VP of Antoine & Grain methods)
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 7.046
log Kow used: 4.57 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 5.2506 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Neutral Organics
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 9.08E-004 atm-m3/mole (9.20E+001 Pa-m3/mole)
Group Method: 1.44E-002 atm-m3/mole (1.46E+003 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: 1.751E-003 atm-m3/mole (1.774E+002 Pa-m3/mole)
VP: 0.0526 mm Hg (source: MPBPVP)
WS: 7.05 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 4.57 (KowWin est)
Log Kaw used: -1.430 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 6.000
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.9039
Biowin2 (Non-Linear Model) : 0.9798
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.5974 (weeks-months)
Biowin4 (Primary Survey Model) : 3.5306 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.4840
Biowin6 (MITI Non-Linear Model): 0.5299
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.0619
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): 6.69 Pa (0.0502 mm Hg)
Log Koa (Koawin est ): 6.000
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 4.48E-007
Octanol/air (Koa) model: 2.45E-007
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 1.62E-005
Mackay model : 3.59E-005
Octanol/air (Koa) model: 1.96E-005
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 71.1243 E-12 cm3/molecule-sec
Half-Life = 0.150 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 1.805 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
2.6E-005 (Junge-Pankow, Mackay avg)
1.96E-005 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 1334 L/kg (MCI method)
Log Koc: 3.125 (MCI method)
Koc : 3227 L/kg (Kow method)
Log Koc: 3.509 (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 = 2.681 (BCF = 479.9 L/kg wet-wt)
Log Biotransformation Half-life (HL) = 0.2773 days (HL = 1.894 days)
Log BCF Arnot-Gobas method (upper trophic) = 2.815 (BCF = 653.4)
Log BAF Arnot-Gobas method (upper trophic) = 2.818 (BAF = 657.9)
log Kow used: 4.57 (estimated)
Volatilization from Water:
Henry LC: 0.0144 atm-m3/mole (estimated by Group SAR Method)
Half-Life from Model River: 1.417 hours
Half-Life from Model Lake : 127.4 hours (5.309 days)
Removal In Wastewater Treatment:
Total removal: 90.14 percent
Total biodegradation: 0.22 percent
Total sludge adsorption: 41.40 percent
Total to Air: 48.52 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 1.65 3.61 1000
Water 32.9 900 1000
Soil 63 1.8e+003 1000
Sediment 2.45 8.1e+003 0
Persistence Time: 240 hr