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CAS Num: 007149-24-8
SMILES : O(C(OCC)C(Cc(ccc(c1)C(C)C)c1)C)CC
CHEM : Benzene, 1-(3,3-diethoxy-2-methylpropyl)-4-(1-methylethyl)-
MOL FOR: C17 H28 O2
MOL WT : 264.41
------------------------------ 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) = 5.28
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.43):
Boiling Pt (deg C): 314.63 (Adapted Stein & Brown method)
Melting Pt (deg C): 58.32 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.000439 (Modified Grain method)
VP (Pa, 25 deg C) : 0.0585 (Modified Grain method)
Subcooled liquid VP: 0.000894 mm Hg (25 deg C, Mod-Grain method)
: 0.119 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 0.6116
log Kow used: 5.28 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 1.7733 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Neutral Organics
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 3.27E-005 atm-m3/mole (3.32E+000 Pa-m3/mole)
Group Method: 1.14E-005 atm-m3/mole (1.16E+000 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: 2.497E-004 atm-m3/mole (2.530E+001 Pa-m3/mole)
VP: 0.000439 mm Hg (source: MPBPVP)
WS: 0.612 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 5.28 (KowWin est)
Log Kaw used: -2.874 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 8.154
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.0363
Biowin2 (Non-Linear Model) : 0.0016
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.4478 (weeks-months)
Biowin4 (Primary Survey Model) : 3.3097 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : -0.1046
Biowin6 (MITI Non-Linear Model): 0.0189
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.9409
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): 0.119 Pa (0.000894 mm Hg)
Log Koa (Koawin est ): 8.154
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 2.52E-005
Octanol/air (Koa) model: 3.5E-005
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.000908
Mackay model : 0.00201
Octanol/air (Koa) model: 0.00279
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 33.4364 E-12 cm3/molecule-sec
Half-Life = 0.320 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 3.839 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
0.00146 (Junge-Pankow, Mackay avg)
0.00279 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 3885 L/kg (MCI method)
Log Koc: 3.589 (MCI method)
Koc : 4618 L/kg (Kow method)
Log Koc: 3.664 (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 = 3.149 (BCF = 1409 L/kg wet-wt)
Log Biotransformation Half-life (HL) = 0.4463 days (HL = 2.794 days)
Log BCF Arnot-Gobas method (upper trophic) = 3.021 (BCF = 1049)
Log BAF Arnot-Gobas method (upper trophic) = 3.052 (BAF = 1126)
log Kow used: 5.28 (estimated)
Volatilization from Water:
Henry LC: 3.27E-005 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 30.77 hours (1.282 days)
Half-Life from Model Lake : 472.1 hours (19.67 days)
Removal In Wastewater Treatment:
Total removal: 84.85 percent
Total biodegradation: 0.72 percent
Total sludge adsorption: 83.95 percent
Total to Air: 0.18 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.358 7.68 1000
Water 15.3 900 1000
Soil 81 1.8e+003 1000
Sediment 3.39 8.1e+003 0
Persistence Time: 1.06e+003 hr