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CAS Number: 147-24-0
SMILES : C(c2ccccc2)(c1ccccc1)OCCN(CL)(H)(C)C
CHEM : Diphenhydramine hydrochloride
MOL FOR: C17 H22 CL1 N1 O1
MOL WT : 291.82
------------------------------ 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) = 1.59
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 511.88 (Adapted Stein & Brown method)
Melting Pt (deg C): 218.15 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 1.19E-010 (Modified Grain method)
VP (Pa, 25 deg C) : 1.59E-008 (Modified Grain method)
Subcooled liquid VP: 1.37E-008 mm Hg (25 deg C, Mod-Grain method)
: 1.83E-006 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 602.4
log Kow used: 1.59 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 2.0197 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Neutral Organics
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 2.33E-016 atm-m3/mole (2.36E-011 Pa-m3/mole)
Group Method: Incomplete
For Henry LC Comparison Purposes:
User-Entered Henry LC: not entered
Henrys LC [via VP/WSol estimate using User-Entered or Estimated values]:
HLC: 7.585E-014 atm-m3/mole (7.686E-009 Pa-m3/mole)
VP: 1.19E-010 mm Hg (source: MPBPVP)
WS: 602 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 1.59 (KowWin est)
Log Kaw used: -14.021 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 15.611
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.5174
Biowin2 (Non-Linear Model) : 0.2756
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.5896 (weeks-months)
Biowin4 (Primary Survey Model) : 3.4267 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.0083
Biowin6 (MITI Non-Linear Model): 0.0326
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.4509
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): 1.83E-006 Pa (1.37E-008 mm Hg)
Log Koa (Koawin est ): 15.611
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 1.64
Octanol/air (Koa) model: 1E+003
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.983
Mackay model : 0.992
Octanol/air (Koa) model: 1
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 61.0250 E-12 cm3/molecule-sec
Half-Life = 0.175 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 2.103 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
0.988 (Junge-Pankow, Mackay avg)
1 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 1.187E+004 L/kg (MCI method)
Log Koc: 4.074 (MCI method)
Koc : 44.53 L/kg (Kow method)
Log Koc: 1.649 (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 = 0.500 (BCF = 3.162 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -1.1428 days (HL = 0.07198 days)
Log BCF Arnot-Gobas method (upper trophic) = 0.567 (BCF = 3.693)
Log BAF Arnot-Gobas method (upper trophic) = 0.567 (BAF = 3.693)
log Kow used: 1.59 (estimated)
Volatilization from Water:
Henry LC: 2.33E-016 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 4.293E+012 hours (1.789E+011 days)
Half-Life from Model Lake : 4.683E+013 hours (1.951E+012 days)
Removal In Wastewater Treatment:
Total removal: 2.00 percent
Total biodegradation: 0.09 percent
Total sludge adsorption: 1.91 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 1.51e-007 4.21 1000
Water 10.1 900 1000
Soil 82.9 1.8e+003 1000
Sediment 6.95 8.1e+003 0
Persistence Time: 1.98e+003 hr