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CAS Num: 000103-05-9
SMILES : OC(CCc(cccc1)c1)(C)C
CHEM : Benzenepropanol, .alpha.,.alpha.-dimethyl-
MOL FOR: C11 H16 O1
MOL WT : 164.25
------------------------------ 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) = 2.93
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.43):
Boiling Pt (deg C): 246.89 (Adapted Stein & Brown method)
Melting Pt (deg C): 30.36 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.00398 (Mean VP of Antoine & Grain methods)
VP (Pa, 25 deg C) : 0.53 (Mean VP of Antoine & Grain methods)
MP (exp database): 24.5 deg C
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 667.7
log Kow used: 2.93 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 859.21 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Neutral Organics
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 6.75E-007 atm-m3/mole (6.84E-002 Pa-m3/mole)
Group Method: 3.08E-007 atm-m3/mole (3.12E-002 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: 1.288E-006 atm-m3/mole (1.305E-001 Pa-m3/mole)
VP: 0.00398 mm Hg (source: MPBPVP)
WS: 668 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 2.93 (KowWin est)
Log Kaw used: -4.559 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 7.489
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.6682
Biowin2 (Non-Linear Model) : 0.7907
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.5712 (weeks-months)
Biowin4 (Primary Survey Model) : 3.3937 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.3267
Biowin6 (MITI Non-Linear Model): 0.2947
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.0121
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): 0.512 Pa (0.00384 mm Hg)
Log Koa (Koawin est ): 7.489
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 5.86E-006
Octanol/air (Koa) model: 7.57E-006
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.000212
Mackay model : 0.000469
Octanol/air (Koa) model: 0.000605
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 11.5330 E-12 cm3/molecule-sec
Half-Life = 0.927 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 11.129 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
0.00034 (Junge-Pankow, Mackay avg)
0.000605 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 154.8 L/kg (MCI method)
Log Koc: 2.190 (MCI method)
Koc : 136.2 L/kg (Kow method)
Log Koc: 2.134 (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 = 1.599 (BCF = 39.76 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.6996 days (HL = 0.1997 days)
Log BCF Arnot-Gobas method (upper trophic) = 1.627 (BCF = 42.34)
Log BAF Arnot-Gobas method (upper trophic) = 1.627 (BAF = 42.34)
log Kow used: 2.93 (estimated)
Volatilization from Water:
Henry LC: 3.08E-007 atm-m3/mole (estimated by Group SAR Method)
Half-Life from Model River: 2438 hours (101.6 days)
Half-Life from Model Lake : 2.67E+004 hours (1112 days)
Removal In Wastewater Treatment:
Total removal: 5.15 percent
Total biodegradation: 0.12 percent
Total sludge adsorption: 5.02 percent
Total to Air: 0.02 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.636 22.3 1000
Water 20.7 900 1000
Soil 78.5 1.8e+003 1000
Sediment 0.196 8.1e+003 0
Persistence Time: 1.07e+003 hr