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CAS Number: 591214-49-2
SMILES : O(CC)C2c1ccccc1C(C2C)(C)C
CHEM :
MOL FOR: C14 H20 O1
MOL WT : 204.31
------------------------------ EPI SUMMARY (v4.10) --------------------------
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 v1.68 estimate) = 4.41
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 266.52 (Adapted Stein & Brown method)
Melting Pt (deg C): 55.44 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.00593 (Modified Grain method)
VP (Pa, 25 deg C) : 0.79 (Modified Grain method)
Subcooled liquid VP: 0.0113 mm Hg (25 deg C, Mod-Grain method)
: 1.51 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 7.165
log Kow used: 4.41 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 9.0002 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Neutral Organics
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 1.40E-004 atm-m3/mole (1.41E+001 Pa-m3/mole)
Group Method: Incomplete
For Henry LC Comparison Purposes:
User-Entered Henry LC: not entered
Henrys LC [via VP/WSol estimate using User-Entered or Estimated values]:
HLC: 2.225E-004 atm-m3/mole (2.254E+001 Pa-m3/mole)
VP: 0.00593 mm Hg (source: MPBPVP)
WS: 7.17 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 4.41 (KowWin est)
Log Kaw used: -2.242 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 6.652
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.1190
Biowin2 (Non-Linear Model) : 0.0064
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.5269 (weeks-months)
Biowin4 (Primary Survey Model) : 3.3898 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.2600
Biowin6 (MITI Non-Linear Model): 0.1235
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.3569
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): 1.51 Pa (0.0113 mm Hg)
Log Koa (Koawin est ): 6.652
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 1.99E-006
Octanol/air (Koa) model: 1.1E-006
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 7.19E-005
Mackay model : 0.000159
Octanol/air (Koa) model: 8.81E-005
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 23.4190 E-12 cm3/molecule-sec
Half-Life = 0.457 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 5.481 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
0.000116 (Junge-Pankow, Mackay avg)
8.81E-005 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 2645 L/kg (MCI method)
Log Koc: 3.422 (MCI method)
Koc : 1878 L/kg (Kow method)
Log Koc: 3.274 (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 v3.01):
Log BCF from regression-based method = 2.575 (BCF = 375.7 L/kg wet-wt)
Log Biotransformation Half-life (HL) = 0.2069 days (HL = 1.61 days)
Log BCF Arnot-Gobas method (upper trophic) = 2.730 (BCF = 537.5)
Log BAF Arnot-Gobas method (upper trophic) = 2.732 (BAF = 539.4)
log Kow used: 4.41 (estimated)
Volatilization from Water:
Henry LC: 0.00014 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 7.436 hours
Half-Life from Model Lake : 201 hours (8.374 days)
Removal In Wastewater Treatment:
Total removal: 53.34 percent
Total biodegradation: 0.47 percent
Total sludge adsorption: 49.78 percent
Total to Air: 3.09 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.627 11 1000
Water 12.7 900 1000
Soil 84.7 1.8e+003 1000
Sediment 1.92 8.1e+003 0
Persistence Time: 987 hr