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CAS Number: 4584-25-2
SMILES : CC1(CCCC1(C)c2ccc(cc2)CO)C
CHEM :
MOL FOR: C15 H22 O1
MOL WT : 218.34
------------------------------ 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) = 4.73
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 321.18 (Adapted Stein & Brown method)
Melting Pt (deg C): 95.87 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 7.07E-006 (Modified Grain method)
VP (Pa, 25 deg C) : 0.000943 (Modified Grain method)
Subcooled liquid VP: 3.44E-005 mm Hg (25 deg C, Mod-Grain method)
: 0.00459 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 10.46
log Kow used: 4.73 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 31.589 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Benzyl Alcohols
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 7.69E-007 atm-m3/mole (7.79E-002 Pa-m3/mole)
Group Method: 5.60E-008 atm-m3/mole (5.68E-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: 1.942E-007 atm-m3/mole (1.968E-002 Pa-m3/mole)
VP: 7.07E-006 mm Hg (source: MPBPVP)
WS: 10.5 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 4.73 (KowWin est)
Log Kaw used: -4.503 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 9.233
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.4345
Biowin2 (Non-Linear Model) : 0.0816
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.4524 (weeks-months)
Biowin4 (Primary Survey Model) : 3.3553 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.3965
Biowin6 (MITI Non-Linear Model): 0.2991
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.6874
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): 0.00459 Pa (3.44E-005 mm Hg)
Log Koa (Koawin est ): 9.233
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 0.000654
Octanol/air (Koa) model: 0.00042
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.0231
Mackay model : 0.0497
Octanol/air (Koa) model: 0.0325
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 12.4364 E-12 cm3/molecule-sec
Half-Life = 0.860 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 10.321 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
0.0364 (Junge-Pankow, Mackay avg)
0.0325 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 1544 L/kg (MCI method)
Log Koc: 3.189 (MCI method)
Koc : 1349 L/kg (Kow method)
Log Koc: 3.130 (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 = 2.530 (BCF = 338.5 L/kg wet-wt)
Log Biotransformation Half-life (HL) = 0.0224 days (HL = 1.053 days)
Log BCF Arnot-Gobas method (upper trophic) = 2.611 (BCF = 407.9)
Log BAF Arnot-Gobas method (upper trophic) = 2.612 (BAF = 409.2)
log Kow used: 4.73 (estimated)
Volatilization from Water:
Henry LC: 5.6E-008 atm-m3/mole (estimated by Group SAR Method)
Half-Life from Model River: 1.545E+004 hours (643.8 days)
Half-Life from Model Lake : 1.687E+005 hours (7028 days)
Removal In Wastewater Treatment:
Total removal: 67.35 percent
Total biodegradation: 0.61 percent
Total sludge adsorption: 66.74 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 0.256 20.6 1000
Water 13.8 900 1000
Soil 84.7 1.8e+003 1000
Sediment 1.19 8.1e+003 0
Persistence Time: 1.46e+003 hr