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CAS Num: 068916-54-1
SMILES : COc1ccc(C)cc1C(C)C
CHEM : Oils, galbanum, terpene-free
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) = 4.08
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.43):
Boiling Pt (deg C): 219.00 (Adapted Stein & Brown method)
Melting Pt (deg C): 6.74 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.138 (Mean VP of Antoine & Grain methods)
VP (Pa, 25 deg C) : 18.4 (Mean VP of Antoine & Grain methods)
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 21.57
log Kow used: 4.08 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 16.658 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Neutral Organics
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 6.84E-004 atm-m3/mole (6.93E+001 Pa-m3/mole)
Group Method: 1.07E-002 atm-m3/mole (1.08E+003 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: 1.383E-003 atm-m3/mole (1.401E+002 Pa-m3/mole)
VP: 0.138 mm Hg (source: MPBPVP)
WS: 21.6 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 4.08 (KowWin est)
Log Kaw used: -1.553 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 5.633
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.9106
Biowin2 (Non-Linear Model) : 0.9834
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.6284 (weeks-months)
Biowin4 (Primary Survey Model) : 3.5508 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.4763
Biowin6 (MITI Non-Linear Model): 0.5237
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.0360
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): 17.1 Pa (0.128 mm Hg)
Log Koa (Koawin est ): 5.633
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 1.76E-007
Octanol/air (Koa) model: 1.05E-007
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 6.35E-006
Mackay model : 1.41E-005
Octanol/air (Koa) model: 8.44E-006
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 34.9621 E-12 cm3/molecule-sec
Half-Life = 0.306 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 3.671 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
1.02E-005 (Junge-Pankow, Mackay avg)
8.44E-006 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 732 L/kg (MCI method)
Log Koc: 2.865 (MCI method)
Koc : 1729 L/kg (Kow method)
Log Koc: 3.238 (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 = 2.357 (BCF = 227.6 L/kg wet-wt)
Log Biotransformation Half-life (HL) = 0.1382 days (HL = 1.375 days)
Log BCF Arnot-Gobas method (upper trophic) = 2.597 (BCF = 395.6)
Log BAF Arnot-Gobas method (upper trophic) = 2.598 (BAF = 396)
log Kow used: 4.08 (estimated)
Volatilization from Water:
Henry LC: 0.0107 atm-m3/mole (estimated by Group SAR Method)
Half-Life from Model River: 1.378 hours
Half-Life from Model Lake : 122.5 hours (5.104 days)
Removal In Wastewater Treatment:
Total removal: 84.43 percent
Total biodegradation: 0.13 percent
Total sludge adsorption: 22.73 percent
Total to Air: 61.56 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 3.74 7.34 1000
Water 38.2 900 1000
Soil 56.5 1.8e+003 1000
Sediment 1.54 8.1e+003 0
Persistence Time: 208 hr