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CAS Number: 29886-96-2
SMILES : CC(C)c1ccc(cc1)CC(C)C(OC)OC
CHEM : 1-(3,3-dimethoxy-2-methylpropyl)-4-propan-2-ylbenzene
MOL FOR: C15 H24 O2
MOL WT : 236.36
------------------------------ EPI SUMMARY (v4.00) --------------------------
Physical Property Inputs:
Log Kow (octanol-water): ------
Boiling Point (deg C) : ------
Melting Point (deg C) : ------
Vapor Pressure (mm Hg) : ------
Water Solubility (mg/L): ------
Henry LC (atm-m3/mole) : ------
Log Octanol-Water Partition Coef (SRC):
Log Kow (KOWWIN v1.67 estimate) = 4.30
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 285.31 (Adapted Stein & Brown method)
Melting Pt (deg C): 38.49 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.0032 (Modified Grain method)
VP (Pa, 25 deg C) : 0.427 (Modified Grain method)
Subcooled liquid VP: 0.00424 mm Hg (25 deg C, Mod-Grain method)
: 0.566 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 6.037
log Kow used: 4.30 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 18.798 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Neutral Organics
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 1.86E-005 atm-m3/mole (1.88E+000 Pa-m3/mole)
Group Method: 6.29E-006 atm-m3/mole (6.37E-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: 1.649E-004 atm-m3/mole (1.670E+001 Pa-m3/mole)
VP: 0.0032 mm Hg (source: MPBPVP)
WS: 6.04 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 4.30 (KowWin est)
Log Kaw used: -3.119 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 7.419
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.0496
Biowin2 (Non-Linear Model) : 0.0023
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.5098 (weeks-months)
Biowin4 (Primary Survey Model) : 3.3502 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : -0.1199
Biowin6 (MITI Non-Linear Model): 0.0181
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.9929
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): 0.565 Pa (0.00424 mm Hg)
Log Koa (Koawin est ): 7.419
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 5.31E-006
Octanol/air (Koa) model: 6.44E-006
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.000192
Mackay model : 0.000424
Octanol/air (Koa) model: 0.000515
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 22.7488 E-12 cm3/molecule-sec
Half-Life = 0.470 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 5.642 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
0.000308 (Junge-Pankow, Mackay avg)
0.000515 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 1170 L/kg (MCI method)
Log Koc: 3.068 (MCI method)
Koc : 1325 L/kg (Kow method)
Log Koc: 3.122 (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 = 2.501 (BCF = 316.9 L/kg wet-wt)
Log Biotransformation Half-life (HL) = 0.1680 days (HL = 1.472 days)
Log BCF Arnot-Gobas method (upper trophic) = 2.677 (BCF = 475.2)
Log BAF Arnot-Gobas method (upper trophic) = 2.678 (BAF = 476.3)
log Kow used: 4.30 (estimated)
Volatilization from Water:
Henry LC: 1.86E-005 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 49.96 hours (2.082 days)
Half-Life from Model Lake : 674 hours (28.08 days)
Removal In Wastewater Treatment:
Total removal: 45.66 percent
Total biodegradation: 0.44 percent
Total sludge adsorption: 44.68 percent
Total to Air: 0.54 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.495 11.3 1000
Water 17 900 1000
Soil 81.4 1.8e+003 1000
Sediment 1.11 8.1e+003 0
Persistence Time: 1.03e+003 hr