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CAS Number: 76138-69-7
SMILES : Cc1c(ccc(c1C(C)C)O)C(C)C
CHEM :
MOL FOR: C13 H20 O1
MOL WT : 192.30
------------------------------ 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) = 4.97
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 277.85 (Adapted Stein & Brown method)
Melting Pt (deg C): 64.48 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.000993 (Modified Grain method)
VP (Pa, 25 deg C) : 0.132 (Modified Grain method)
Subcooled liquid VP: 0.00232 mm Hg (25 deg C, Mod-Grain method)
: 0.31 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 10.32
log Kow used: 4.97 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 49.666 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Phenols
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 2.34E-006 atm-m3/mole (2.37E-001 Pa-m3/mole)
Group Method: 3.70E-006 atm-m3/mole (3.75E-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: 2.435E-005 atm-m3/mole (2.467E+000 Pa-m3/mole)
VP: 0.000993 mm Hg (source: MPBPVP)
WS: 10.3 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 4.97 (KowWin est)
Log Kaw used: -4.019 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 8.989
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.9358
Biowin2 (Non-Linear Model) : 0.9487
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.6060 (weeks-months)
Biowin4 (Primary Survey Model) : 3.4044 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.2443
Biowin6 (MITI Non-Linear Model): 0.1998
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.1268
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): 0.309 Pa (0.00232 mm Hg)
Log Koa (Koawin est ): 8.989
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 9.7E-006
Octanol/air (Koa) model: 0.000239
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.00035
Mackay model : 0.000775
Octanol/air (Koa) model: 0.0188
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 130.8162 E-12 cm3/molecule-sec
Half-Life = 0.082 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 0.981 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Reaction With Nitrate Radicals May Be Important!
Fraction sorbed to airborne particulates (phi):
0.000563 (Junge-Pankow, Mackay avg)
0.0188 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 7314 L/kg (MCI method)
Log Koc: 3.864 (MCI method)
Koc : 6934 L/kg (Kow method)
Log Koc: 3.841 (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 = 2.948 (BCF = 886.3 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.3682 days (HL = 0.4283 days)
Log BCF Arnot-Gobas method (upper trophic) = 2.246 (BCF = 176.2)
Log BAF Arnot-Gobas method (upper trophic) = 2.246 (BAF = 176.4)
log Kow used: 4.97 (estimated)
Volatilization from Water:
Henry LC: 3.7E-006 atm-m3/mole (estimated by Group SAR Method)
Half-Life from Model River: 220.8 hours (9.202 days)
Half-Life from Model Lake : 2526 hours (105.2 days)
Removal In Wastewater Treatment:
Total removal: 76.74 percent
Total biodegradation: 0.67 percent
Total sludge adsorption: 76.04 percent
Total to Air: 0.04 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.0833 1.96 1000
Water 16.1 900 1000
Soil 77 1.8e+003 1000
Sediment 6.81 8.1e+003 0
Persistence Time: 1.12e+003 hr