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CAS Number: 109028-15-1
SMILES : Cc1cc(c(cc1)C(C)CCCC(C)(C)O)O
CHEM : 2-[(2S)-6-hydroxy-6-methylheptan-2-yl]-5-methylphenol
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) = 4.40
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 341.35 (Adapted Stein & Brown method)
Melting Pt (deg C): 110.38 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 1.33E-006 (Modified Grain method)
VP (Pa, 25 deg C) : 0.000178 (Modified Grain method)
Subcooled liquid VP: 9.22E-006 mm Hg (25 deg C, Mod-Grain method)
: 0.00123 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 60.95
log Kow used: 4.40 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 430.23 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Phenols
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 1.81E-010 atm-m3/mole (1.84E-005 Pa-m3/mole)
Group Method: 1.12E-010 atm-m3/mole (1.13E-005 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: 6.786E-009 atm-m3/mole (6.876E-004 Pa-m3/mole)
VP: 1.33E-006 mm Hg (source: MPBPVP)
WS: 61 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 4.40 (KowWin est)
Log Kaw used: -8.131 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 12.531
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.6762
Biowin2 (Non-Linear Model) : 0.4980
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.3714 (weeks-months)
Biowin4 (Primary Survey Model) : 3.2559 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.3467
Biowin6 (MITI Non-Linear Model): 0.2435
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.3176
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): 0.00123 Pa (9.22E-006 mm Hg)
Log Koa (Koawin est ): 12.531
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 0.00244
Octanol/air (Koa) model: 0.834
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.081
Mackay model : 0.163
Octanol/air (Koa) model: 0.985
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 115.8931 E-12 cm3/molecule-sec
Half-Life = 0.092 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 1.108 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Reaction With Nitrate Radicals May Be Important!
Fraction sorbed to airborne particulates (phi):
0.122 (Junge-Pankow, Mackay avg)
0.985 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 1770 L/kg (MCI method)
Log Koc: 3.248 (MCI method)
Koc : 1301 L/kg (Kow method)
Log Koc: 3.114 (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 = 2.567 (BCF = 369.2 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.5780 days (HL = 0.2642 days)
Log BCF Arnot-Gobas method (upper trophic) = 2.034 (BCF = 108)
Log BAF Arnot-Gobas method (upper trophic) = 2.034 (BAF = 108)
log Kow used: 4.40 (estimated)
Volatilization from Water:
Henry LC: 1.12E-010 atm-m3/mole (estimated by Group SAR Method)
Half-Life from Model River: 8.037E+006 hours (3.349E+005 days)
Half-Life from Model Lake : 8.767E+007 hours (3.653E+006 days)
Removal In Wastewater Treatment:
Total removal: 50.68 percent
Total biodegradation: 0.48 percent
Total sludge adsorption: 50.20 percent
Total to Air: 0.00 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.000896 2.21 1000
Water 11.5 900 1000
Soil 87.4 1.8e+003 1000
Sediment 1.14 8.1e+003 0
Persistence Time: 1.84e+003 hr