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CAS Number: 35946-91-9
SMILES : Oc(cc(c1)C(C)C)c(c1)C(C)C
CHEM : Phenol, 2,5-bis(1-methylethyl)-
MOL FOR: C12 H18 O1
MOL WT : 178.28
------------------------------ EPI SUMMARY (v4.11) --------------------------
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) = 4.42
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 261.41 (Adapted Stein & Brown method)
Melting Pt (deg C): 55.74 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.00305 (Modified Grain method)
VP (Pa, 25 deg C) : 0.407 (Modified Grain method)
Subcooled liquid VP: 0.00588 mm Hg (25 deg C, Mod-Grain method)
: 0.784 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 35.52
log Kow used: 4.42 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 154.36 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Phenols
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 2.12E-006 atm-m3/mole (2.15E-001 Pa-m3/mole)
Group Method: 3.46E-006 atm-m3/mole (3.50E-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: 2.014E-005 atm-m3/mole (2.041E+000 Pa-m3/mole)
VP: 0.00305 mm Hg (source: MPBPVP)
WS: 35.5 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 4.42 (KowWin est)
Log Kaw used: -4.062 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 8.482
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.8878
Biowin2 (Non-Linear Model) : 0.9269
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.7119 (weeks-months)
Biowin4 (Primary Survey Model) : 3.4932 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.2528
Biowin6 (MITI Non-Linear Model): 0.2369
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.1495
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): 0.784 Pa (0.00588 mm Hg)
Log Koa (Koawin est ): 8.482
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 3.83E-006
Octanol/air (Koa) model: 7.45E-005
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.000138
Mackay model : 0.000306
Octanol/air (Koa) model: 0.00592
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 99.8372 E-12 cm3/molecule-sec
Half-Life = 0.107 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 1.286 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Reaction With Nitrate Radicals May Be Important!
Fraction sorbed to airborne particulates (phi):
0.000222 (Junge-Pankow, Mackay avg)
0.00592 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 4378 L/kg (MCI method)
Log Koc: 3.641 (MCI method)
Koc : 3442 L/kg (Kow method)
Log Koc: 3.537 (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 = 2.586 (BCF = 385.9 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.3250 days (HL = 0.4732 days)
Log BCF Arnot-Gobas method (upper trophic) = 2.272 (BCF = 187.2)
Log BAF Arnot-Gobas method (upper trophic) = 2.272 (BAF = 187.2)
log Kow used: 4.42 (estimated)
Volatilization from Water:
Henry LC: 3.46E-006 atm-m3/mole (estimated by Group SAR Method)
Half-Life from Model River: 227.3 hours (9.471 days)
Half-Life from Model Lake : 2592 hours (108 days)
Removal In Wastewater Treatment:
Total removal: 51.82 percent
Total biodegradation: 0.49 percent
Total sludge adsorption: 51.24 percent
Total to Air: 0.09 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.111 2.57 1000
Water 16.8 900 1000
Soil 78.8 1.8e+003 1000
Sediment 4.24 8.1e+003 0
Persistence Time: 1.09e+003 hr