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CAS Number: 285977-85-7
SMILES : Cc1cc2c(CC(C2)(C)CO)cc1
CHEM : (2,5-dimethyl-1,3-dihydroinden-2-yl)methanol
MOL FOR: C12 H16 O1
MOL WT : 176.26
------------------------------ 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) = 3.42
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 287.14 (Adapted Stein & Brown method)
Melting Pt (deg C): 71.32 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.000112 (Modified Grain method)
VP (Pa, 25 deg C) : 0.015 (Modified Grain method)
Subcooled liquid VP: 0.000307 mm Hg (25 deg C, Mod-Grain method)
: 0.0409 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 223
log Kow used: 3.42 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 270.35 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Neutral Organics
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 2.73E-007 atm-m3/mole (2.77E-002 Pa-m3/mole)
Group Method: 3.54E-008 atm-m3/mole (3.58E-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: 1.165E-007 atm-m3/mole (1.180E-002 Pa-m3/mole)
VP: 0.000112 mm Hg (source: MPBPVP)
WS: 223 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 3.42 (KowWin est)
Log Kaw used: -4.952 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 8.372
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.8024
Biowin2 (Non-Linear Model) : 0.8364
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.5330 (weeks-months)
Biowin4 (Primary Survey Model) : 3.3639 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.4211
Biowin6 (MITI Non-Linear Model): 0.4274
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.3206
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): 0.0409 Pa (0.000307 mm Hg)
Log Koa (Koawin est ): 8.372
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 7.33E-005
Octanol/air (Koa) model: 5.78E-005
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.00264
Mackay model : 0.00583
Octanol/air (Koa) model: 0.0046
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 21.3445 E-12 cm3/molecule-sec
Half-Life = 0.501 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 6.013 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
0.00423 (Junge-Pankow, Mackay avg)
0.0046 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 299.5 L/kg (MCI method)
Log Koc: 2.476 (MCI method)
Koc : 254.3 L/kg (Kow method)
Log Koc: 2.405 (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 = 1.668 (BCF = 46.54 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.8402 days (HL = 0.1445 days)
Log BCF Arnot-Gobas method (upper trophic) = 1.699 (BCF = 49.95)
Log BAF Arnot-Gobas method (upper trophic) = 1.699 (BAF = 49.95)
log Kow used: 3.42 (estimated)
Volatilization from Water:
Henry LC: 3.54E-008 atm-m3/mole (estimated by Group SAR Method)
Half-Life from Model River: 2.196E+004 hours (915 days)
Half-Life from Model Lake : 2.397E+005 hours (9986 days)
Removal In Wastewater Treatment:
Total removal: 11.34 percent
Total biodegradation: 0.17 percent
Total sludge adsorption: 11.17 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 0.174 12 1000
Water 15.9 900 1000
Soil 83.7 1.8e+003 1000
Sediment 0.268 8.1e+003 0
Persistence Time: 1.39e+003 hr