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CAS Number: 621-27-2
SMILES : Oc1cc(CCC)ccc1
CHEM :
MOL FOR: C9 H12 O1
MOL WT : 136.20
------------------------------ EPI SUMMARY (v4.10) --------------------------
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) = 3.04
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 229.65 (Adapted Stein & Brown method)
Melting Pt (deg C): 38.30 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.0368 (Modified Grain method)
VP (Pa, 25 deg C) : 4.9 (Modified Grain method)
MP (exp database): 26 deg C
BP (exp database): 228 deg C
Subcooled liquid VP: 0.0375 mm Hg (25 deg C, Mod-Grain method)
: 5.01 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 832.8
log Kow used: 3.04 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 1669.2 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Phenols
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 1.09E-006 atm-m3/mole (1.10E-001 Pa-m3/mole)
Group Method: 1.54E-006 atm-m3/mole (1.56E-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: 7.919E-006 atm-m3/mole (8.024E-001 Pa-m3/mole)
VP: 0.0368 mm Hg (source: MPBPVP)
WS: 833 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 3.04 (KowWin est)
Log Kaw used: -4.351 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 7.391
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.8532
Biowin2 (Non-Linear Model) : 0.9283
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.8797 (weeks )
Biowin4 (Primary Survey Model) : 3.6224 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.3982
Biowin6 (MITI Non-Linear Model): 0.4718
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.3597
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): 5 Pa (0.0375 mm Hg)
Log Koa (Koawin est ): 7.391
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 6E-007
Octanol/air (Koa) model: 6.04E-006
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 2.17E-005
Mackay model : 4.8E-005
Octanol/air (Koa) model: 0.000483
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 85.4182 E-12 cm3/molecule-sec
Half-Life = 0.125 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 1.503 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Reaction With Nitrate Radicals May Be Important!
Fraction sorbed to airborne particulates (phi):
3.48E-005 (Junge-Pankow, Mackay avg)
0.000483 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 1044 L/kg (MCI method)
Log Koc: 3.019 (MCI method)
Koc : 593.6 L/kg (Kow method)
Log Koc: 2.773 (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 = 1.674 (BCF = 47.24 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.6754 days (HL = 0.2112 days)
Log BCF Arnot-Gobas method (upper trophic) = 1.694 (BCF = 49.47)
Log BAF Arnot-Gobas method (upper trophic) = 1.694 (BAF = 49.47)
log Kow used: 3.04 (estimated)
Volatilization from Water:
Henry LC: 1.54E-006 atm-m3/mole (estimated by Group SAR Method)
Half-Life from Model River: 444.9 hours (18.54 days)
Half-Life from Model Lake : 4951 hours (206.3 days)
Removal In Wastewater Treatment:
Total removal: 6.12 percent
Total biodegradation: 0.13 percent
Total sludge adsorption: 5.91 percent
Total to Air: 0.08 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.298 3 1000
Water 24.7 360 1000
Soil 74.1 720 1000
Sediment 0.905 3.24e+003 0
Persistence Time: 464 hr